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 26.100742) with tilt (0 -0.092914919 0) 1 by 2 by 1 MPI processor grid reading atoms ... 7562 atoms reading velocities ... 7562 velocities read_data CPU = 0.703 seconds Changing box ... triclinic box = (0 0 0) to (54.009218 85.049106 26.100742) with tilt (0 -0.092914919 0) 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 Potential info: W potential Atomic number: 74 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 9 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) = 5.344 | 5.344 | 5.344 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 7562 0 -3040.8065 -67028.839 0 -67028.839 119892.08 -4708.2868 -5461.3604 1047.2278 -0.83250312 -0.024156068 362.59348 1 7562 0 -3002.7863 -67039.812 0 -67039.812 119892.08 -4483.1363 -5554.1639 1028.9412 -0.51651831 -0.057934407 76.970673 2 7562 0 -2671.3887 -67048.801 0 -67048.801 119892.08 -3678.5921 -5516.1861 1180.6121 -0.39209535 0.27550204 -187.5876 3 7562 0 -2760.7546 -67053.355 0 -67053.355 119892.08 -3544.5797 -5747.0441 1009.36 -0.33264507 0.1588264 -175.8427 4 7562 0 -3037.2487 -67057.008 0 -67057.008 119892.08 -3818.0977 -5926.2658 632.61739 0.23710628 0.64017485 -172.06207 5 7562 0 -3094.5892 -67060.736 0 -67060.736 119892.08 -4017.6206 -5840.1652 574.01819 -2.7455461 1.7791036 -311.16139 6 7562 0 -3337.6736 -67063.912 0 -67063.912 119892.08 -4259.4833 -6084.4801 330.94257 -10.408523 0.77977901 -274.90283 7 7562 0 -3611.7541 -67067.13 0 -67067.13 119892.08 -4526.5844 -6293.0439 -15.633891 -6.2181969 -4.391512 -130.84893 8 7562 0 -3588.9914 -67069.492 0 -67069.492 119892.08 -4515.2344 -6123.7102 -128.02968 -2.1963541 -3.4926156 -78.8123 9 7562 0 -3415.5877 -67071.178 0 -67071.178 119892.08 -4378.069 -5808.892 -59.80198 -10.261877 3.4082722 -108.82082 10 7562 0 -3308.538 -67072.314 0 -67072.314 119892.08 -4296.9996 -5552.6094 -76.004912 -10.040923 4.1423091 -84.103504 11 7562 0 -3336.4266 -67073.704 0 -67073.704 119892.08 -4340.8582 -5508.9973 -159.42441 -9.5319295 -0.98141004 -44.172546 12 7562 0 -3299.0858 -67074.805 0 -67074.805 119892.08 -4363.9825 -5347.9655 -185.30949 -7.3848712 -1.9252755 -10.487345 13 7562 0 -3211.982 -67075.938 0 -67075.938 119892.08 -4340.5616 -5176.9445 -118.43988 -8.8251865 0.016541803 -27.643059 14 7562 0 -3225.0644 -67076.758 0 -67076.758 119892.08 -4392.9525 -5138.3889 -143.85168 -6.1180718 0.34663044 -17.262502 15 7562 0 -3274.1514 -67078.16 0 -67078.16 119892.08 -4466.3864 -5150.4756 -205.59219 -0.73122322 0.17387803 -5.1703933 16 7562 0 -3167.6525 -67079.165 0 -67079.165 119892.08 -4437.7322 -4916.2818 -148.94359 0.42241206 0.60010031 -10.268946 17 7562 0 -3089.5487 -67080.28 0 -67080.28 119892.08 -4404.3708 -4758.9522 -105.32318 -1.3399995 -0.14806151 -9.0212158 18 7562 0 -3107.5612 -67080.521 0 -67080.521 119892.08 -4426.155 -4775.1907 -121.33795 -0.68907959 -0.47282553 6.3887215 19 7562 0 -3079.8464 -67080.862 0 -67080.862 119892.08 -4456.3264 -4668.894 -114.31893 -2.2037072 -0.42239741 47.345475 20 7562 0 -3058.7119 -67081.479 0 -67081.479 119892.08 -4539.1133 -4507.4446 -129.57771 -4.6070491 -2.373941 119.61925 21 7562 0 -2913.3942 -67082.259 0 -67082.259 119892.08 -4626.3278 -4080.7556 -33.099183 -9.7047472 -4.6904167 147.08837 22 7562 0 -2765.9707 -67083.183 0 -67083.183 119892.08 -4598.4047 -3782.939 83.431662 -16.600689 -5.3582466 129.21921 23 7562 0 -2710.6469 -67083.969 0 -67083.969 119892.08 -4559.7255 -3709.6731 137.45794 -17.694181 -2.8899693 104.12961 24 7562 0 -2699.5694 -67084.373 0 -67084.373 119892.08 -4536.9222 -3696.3865 134.60059 -11.372033 0.30953856 114.85326 25 7562 0 -2717.1328 -67084.554 0 -67084.554 119892.08 -4556.0056 -3707.3993 112.00668 -3.7808405 1.9483418 130.36325 26 7562 0 -2725.1099 -67084.718 0 -67084.718 119892.08 -4569.0776 -3695.1947 88.942633 1.4408776 2.242013 142.44802 27 7562 0 -2728.2136 -67084.836 0 -67084.836 119892.08 -4588.942 -3677.6399 81.9412 2.1623989 1.5507181 133.89431 28 7562 0 -2755.7581 -67084.966 0 -67084.966 119892.08 -4641.9214 -3667.8924 42.539698 1.8999551 -0.5784025 158.29653 29 7562 0 -2766.5104 -67085.011 0 -67085.011 119892.08 -4680.7479 -3631.8639 13.080519 2.8421235 -1.324357 190.11313 30 7562 0 -2773.9567 -67085.116 0 -67085.116 119892.08 -4711.5216 -3599.1953 -11.153234 2.7144769 -1.7565954 209.43436 31 7562 0 -2771.127 -67085.192 0 -67085.192 119892.08 -4721.0107 -3571.9326 -20.437627 2.381047 -1.1985019 229.13749 32 7562 0 -2788.9597 -67085.235 0 -67085.235 119892.08 -4756.5496 -3556.9218 -53.407561 2.1758116 -0.19956328 259.78673 33 7562 0 -2830.5782 -67085.313 0 -67085.313 119892.08 -4865.4103 -3475.4531 -150.87112 -1.1240262 1.3194011 375.54035 34 7562 0 -2838.6716 -67085.454 0 -67085.454 119892.08 -4933.0047 -3369.5704 -213.43982 -4.3839963 1.831743 460.40509 35 7562 0 -2852.7406 -67085.597 0 -67085.597 119892.08 -4977.903 -3333.1618 -247.15707 -4.0019183 0.72272821 481.48019 36 7562 0 -2857.0052 -67085.662 0 -67085.662 119892.08 -4989.9057 -3324.2527 -256.85725 -4.0238527 -0.018010155 488.49528 37 7562 0 -2859.8997 -67085.723 0 -67085.723 119892.08 -4985.9538 -3334.3662 -259.37896 -3.3945594 0.048237978 486.61001 38 7562 0 -2869.5712 -67085.754 0 -67085.754 119892.08 -4996.1974 -3342.2095 -270.30666 -2.2073052 0.51071635 476.46873 39 7562 0 -2876.5827 -67085.815 0 -67085.815 119892.08 -5002.5978 -3339.7668 -287.38352 0.081223405 1.4176567 471.07745 40 7562 0 -2888.8273 -67085.852 0 -67085.852 119892.08 -5016.6288 -3337.8909 -311.9621 1.7880065 1.8845649 489.22878 41 7562 0 -2917.0221 -67085.898 0 -67085.898 119892.08 -5062.6259 -3334.4676 -353.97274 4.5857031 3.7969215 509.08659 42 7562 0 -2931.7935 -67085.939 0 -67085.939 119892.08 -5089.8666 -3327.2254 -378.28837 4.924293 4.7961203 519.72253 43 7562 0 -2934.9069 -67085.973 0 -67085.973 119892.08 -5094.9143 -3330.8412 -378.96513 1.2601092 1.7164363 514.00922 44 7562 0 -2956.4945 -67086.009 0 -67086.009 119892.08 -5130.0868 -3345.7454 -393.6513 -10.013301 -11.267002 492.96698 45 7562 0 -2965.3961 -67086.025 0 -67086.025 119892.08 -5150.3054 -3345.9194 -399.96365 -16.575162 -19.832813 484.96482 46 7562 0 -2964.4976 -67086.058 0 -67086.058 119892.08 -5149.796 -3343.5031 -400.19382 -15.540387 -18.508667 491.46748 47 7562 0 -2968.5955 -67086.086 0 -67086.086 119892.08 -5157.6872 -3341.1937 -406.90562 -10.969973 -12.75455 496.24827 48 7562 0 -2967.0912 -67086.1 0 -67086.1 119892.08 -5156.2356 -3337.8554 -407.18279 -7.6789684 -8.9223444 497.22081 49 7562 0 -2965.9043 -67086.12 0 -67086.12 119892.08 -5158.1369 -3330.8864 -408.68964 -3.6630738 -3.7594459 493.68897 50 7562 0 -2959.2411 -67086.137 0 -67086.137 119892.08 -5158.7782 -3319.2667 -399.67834 -1.4062105 -0.10843328 490.06791 51 7562 0 -2950.4564 -67086.151 0 -67086.151 119892.08 -5154.5326 -3305.8558 -390.98095 -0.31183702 0.98352964 490.56091 52 7562 0 -2948.9778 -67086.161 0 -67086.161 119892.08 -5156.7583 -3298.903 -391.27204 -0.24841064 0.33862823 493.66634 53 7562 0 -2942.8147 -67086.169 0 -67086.169 119892.08 -5155.7092 -3286.4061 -386.32888 -0.39501536 0.31666801 499.59546 54 7562 0 -2935.1305 -67086.178 0 -67086.178 119892.08 -5155.4365 -3267.0344 -382.92067 -1.017758 -0.77226162 505.88373 55 7562 0 -2888.204 -67086.209 0 -67086.209 119892.08 -5146.5791 -3167.0947 -350.93823 -4.6056351 -5.6742088 532.90726 56 7562 0 -2851.0222 -67086.236 0 -67086.236 119892.08 -5140.226 -3089.2261 -323.61455 -6.7353995 -7.3371826 552.94289 57 7562 0 -2852.5148 -67086.251 0 -67086.251 119892.08 -5139.2143 -3094.1905 -324.13968 -2.8772961 -3.7997474 548.24504 58 7562 0 -2853.8603 -67086.261 0 -67086.261 119892.08 -5139.666 -3098.725 -323.19009 -0.48492887 -0.98621142 544.00625 59 7562 0 -2855.1776 -67086.265 0 -67086.265 119892.08 -5141.8537 -3099.1579 -324.52116 -0.45436499 -0.7732482 543.18761 60 7562 0 -2854.4255 -67086.267 0 -67086.267 119892.08 -5141.9132 -3096.9221 -324.44114 -0.030877112 -0.15416467 542.17906 61 7562 0 -2854.0499 -67086.27 0 -67086.27 119892.08 -5144.5671 -3093.4112 -324.17138 0.35008702 0.59062281 540.60549 62 7562 0 -2851.7842 -67086.274 0 -67086.274 119892.08 -5147.4188 -3084.9513 -322.98248 0.76796286 1.0206423 540.51984 63 7562 0 -2845.8291 -67086.279 0 -67086.279 119892.08 -5147.7454 -3071.6796 -318.06222 1.1066615 0.79853215 541.60633 64 7562 0 -2835.6191 -67086.285 0 -67086.285 119892.08 -5152.2713 -3045.6292 -308.95682 0.16804675 0.44612389 545.41106 65 7562 0 -2824.9134 -67086.291 0 -67086.291 119892.08 -5154.6999 -3019.0054 -301.03482 -0.95720429 -0.52418965 550.11737 66 7562 0 -2823.0595 -67086.295 0 -67086.295 119892.08 -5154.1521 -3014.0608 -300.96555 -0.74612192 -0.58539935 551.37007 67 7562 0 -2822.9927 -67086.297 0 -67086.297 119892.08 -5155.6009 -3011.9586 -301.41864 -0.78667744 -0.14537341 552.80132 68 7562 0 -2821.5496 -67086.298 0 -67086.298 119892.08 -5155.0292 -3008.8049 -300.81475 -0.69158761 -0.06956726 554.42239 69 7562 0 -2819.2634 -67086.299 0 -67086.299 119892.08 -5154.2973 -3003.9975 -299.49532 -0.52075814 -0.14054414 556.3037 70 7562 0 -2815.1379 -67086.3 0 -67086.3 119892.08 -5153.0445 -2996.0393 -296.32997 -0.32451397 -0.25949186 559.94557 71 7562 0 -2810.8189 -67086.3 0 -67086.3 119892.08 -5151.338 -2988.1112 -293.00749 -0.19303197 -0.23073085 563.51942 72 7562 0 -2809.5552 -67086.3 0 -67086.3 119892.08 -5150.7868 -2985.6993 -292.1794 -0.1444869 -0.29180094 564.05727 73 7562 0 -2808.6383 -67086.301 0 -67086.301 119892.08 -5150.7664 -2983.945 -291.2033 -0.21429582 -0.31258529 564.51693 74 7562 0 -2807.676 -67086.301 0 -67086.301 119892.08 -5150.4464 -2982.2355 -290.34612 -0.2234967 -0.21938263 564.94925 75 7562 0 -2806.5276 -67086.302 0 -67086.302 119892.08 -5149.8715 -2980.1163 -289.59517 0.010429915 -0.22467356 564.81505 76 7562 0 -2805.8281 -67086.302 0 -67086.302 119892.08 -5149.9601 -2978.5743 -288.94991 0.13889891 -0.034484746 564.84107 77 7562 0 -2805.7889 -67086.302 0 -67086.302 119892.08 -5150.2423 -2978.2418 -288.88268 0.084836466 0.075741602 565.11145 78 7562 0 -2805.2773 -67086.303 0 -67086.303 119892.08 -5150.5025 -2976.6342 -288.69532 0.11230363 0.069161278 565.33556 79 7562 0 -2804.4003 -67086.303 0 -67086.303 119892.08 -5151.3097 -2973.7338 -288.1574 0.016105053 0.20088915 566.34725 80 7562 0 -2802.9906 -67086.303 0 -67086.303 119892.08 -5152.188 -2969.4238 -287.36022 -0.070044656 0.13207783 567.94375 81 7562 0 -2799.6884 -67086.304 0 -67086.304 119892.08 -5153.2803 -2960.1796 -285.60511 -0.12871923 -0.069988265 570.42959 82 7562 0 -2795.1306 -67086.305 0 -67086.305 119892.08 -5154.3441 -2948.1493 -282.8984 -0.30808237 -0.36765551 573.53206 83 7562 0 -2791.5516 -67086.306 0 -67086.306 119892.08 -5156.6761 -2937.1273 -280.85146 -0.70962742 -0.35180245 577.01722 84 7562 0 -2788.1634 -67086.306 0 -67086.306 119892.08 -5157.0664 -2928.7282 -278.69557 -0.74716399 -0.49072455 578.81707 85 7562 0 -2787.8816 -67086.306 0 -67086.306 119892.08 -5157.138 -2928.0355 -278.47132 -0.5885503 -0.47312152 578.91032 86 7562 0 -2787.8737 -67086.306 0 -67086.306 119892.08 -5156.9594 -2928.245 -278.41686 -0.51916199 -0.40468705 579.12487 87 7562 0 -2787.8744 -67086.306 0 -67086.306 119892.08 -5156.9476 -2928.4268 -278.24876 -0.33797055 -0.29258935 579.03333 88 7562 0 -2787.7869 -67086.306 0 -67086.306 119892.08 -5156.6483 -2928.5919 -278.12054 -0.2099299 -0.20549263 579.0956 89 7562 0 -2787.8205 -67086.306 0 -67086.306 119892.08 -5156.6516 -2928.7226 -278.08732 -0.20489769 -0.16066333 579.14353 90 7562 0 -2787.7873 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0.023676495 -0.0034902941 579.31626 115 7562 0 -2791.7731 -67086.306 0 -67086.306 119892.08 -5158.1374 -2936.2486 -280.93333 0.02745723 0.0037633318 579.31867 116 7562 0 -2791.7838 -67086.306 0 -67086.306 119892.08 -5158.1664 -2936.2657 -280.91919 0.025028675 0.0097488926 579.28118 117 7562 0 -2791.7881 -67086.306 0 -67086.306 119892.08 -5158.1722 -2936.3039 -280.88815 0.0199397 0.019338682 579.19563 118 7562 0 -2791.7871 -67086.306 0 -67086.306 119892.08 -5158.1337 -2936.3339 -280.89363 0.013719021 0.023791149 579.16693 119 7562 0 -2791.803 -67086.306 0 -67086.306 119892.08 -5158.1695 -2936.3573 -280.88236 0.0032572163 0.027941034 579.08578 120 7562 0 -2791.7973 -67086.306 0 -67086.306 119892.08 -5158.1938 -2936.3362 -280.86203 0.00039739879 0.024632558 579.05792 121 7562 0 -2791.7755 -67086.306 0 -67086.306 119892.08 -5158.1819 -2936.2956 -280.84888 -0.0032186766 0.018561244 579.06995 122 7562 0 -2791.763 -67086.306 0 -67086.306 119892.08 -5158.19 -2936.2522 -280.84665 -0.0084769577 0.014311301 579.09222 123 7562 0 -2791.6914 -67086.306 0 -67086.306 119892.08 -5158.148 -2936.1135 -280.81275 -0.011457201 -0.0020981238 579.14255 124 7562 0 -2791.609 -67086.306 0 -67086.306 119892.08 -5158.1194 -2935.9341 -280.77347 -0.013551744 -0.017236038 579.21591 125 7562 0 -2791.6173 -67086.306 0 -67086.306 119892.08 -5158.1454 -2935.9291 -280.77739 -0.010327727 -0.011073269 579.22997 126 7562 0 -2791.6092 -67086.306 0 -67086.306 119892.08 -5158.1414 -2935.9174 -280.76883 0.00071702024 -0.0044792813 579.23712 127 7562 0 -2791.5949 -67086.306 0 -67086.306 119892.08 -5158.1215 -2935.9035 -280.75967 0.0032142324 -0.0052852776 579.23051 128 7562 0 -2791.5911 -67086.306 0 -67086.306 119892.08 -5158.1227 -2935.8949 -280.75555 0.0029419296 -0.00085948615 579.21366 129 7562 0 -2791.589 -67086.306 0 -67086.306 119892.08 -5158.1151 -2935.9034 -280.74864 0.0019682855 0.0029756156 579.19102 130 7562 0 -2791.5912 -67086.306 0 -67086.306 119892.08 -5158.1144 -2935.9285 -280.73082 0.0011772385 0.02492883 579.10893 131 7562 0 -2791.5139 -67086.306 0 -67086.306 119892.08 -5158.0535 -2935.8222 -280.66606 0.011992709 0.038583077 578.98957 132 7562 0 -2791.3939 -67086.306 0 -67086.306 119892.08 -5157.9712 -2935.6607 -280.54986 0.00071454331 0.055794365 578.90116 133 7562 0 -2791.3445 -67086.306 0 -67086.306 119892.08 -5157.9965 -2935.5317 -280.50537 -0.027863503 0.041123205 578.90966 134 7562 0 -2791.2301 -67086.306 0 -67086.306 119892.08 -5157.9517 -2935.3059 -280.43255 -0.038476338 0.023843299 578.94198 135 7562 0 -2791.2016 -67086.306 0 -67086.306 119892.08 -5157.942 -2935.2445 -280.41828 -0.031295691 0.024882462 578.97818 136 7562 0 -2791.1874 -67086.306 0 -67086.306 119892.08 -5157.9437 -2935.1975 -280.42112 -0.022296338 0.019763751 579.03691 137 7562 0 -2791.1711 -67086.306 0 -67086.306 119892.08 -5157.9578 -2935.1367 -280.41878 -0.015384667 0.017197673 579.08229 138 7562 0 -2791.1258 -67086.306 0 -67086.306 119892.08 -5157.9345 -2935.0448 -280.39794 -0.0080184939 0.0093370558 579.14645 139 7562 0 -2791.1122 -67086.306 0 -67086.306 119892.08 -5157.939 -2935.0034 -280.39416 -0.0047287318 0.0056054449 579.18636 140 7562 0 -2791.1223 -67086.306 0 -67086.306 119892.08 -5157.9525 -2935.0128 -280.40155 -0.0050419134 0.0056808612 579.18893 141 7562 0 -2791.1261 -67086.306 0 -67086.306 119892.08 -5157.9517 -2935.0195 -280.4071 -0.0040195089 0.0025854622 579.19694 142 7562 0 -2791.1288 -67086.306 0 -67086.306 119892.08 -5157.9538 -2935.0221 -280.41043 -0.0030816772 0.00047300208 579.2093 143 7562 0 -2791.1244 -67086.306 0 -67086.306 119892.08 -5157.9507 -2935.0166 -280.40596 -0.0029872966 0.00092553296 579.2131 144 7562 0 -2791.127 -67086.306 0 -67086.306 119892.08 -5157.9486 -2935.0242 -280.40818 -0.0026698258 0.00062461487 579.21366 145 7562 0 -2791.1348 -67086.306 0 -67086.306 119892.08 -5157.9542 -2935.0364 -280.41389 -0.0018029415 0.001036183 579.2159 146 7562 0 -2791.1408 -67086.306 0 -67086.306 119892.08 -5157.9578 -2935.0467 -280.4179 0.00087784909 0.0012250914 579.22265 147 7562 0 -2791.1475 -67086.306 0 -67086.306 119892.08 -5157.9532 -2935.0663 -280.42295 0.0031807913 0.00026975153 579.2288 148 7562 0 -2791.1584 -67086.306 0 -67086.306 119892.08 -5157.957 -2935.0876 -280.43058 0.0028117232 -0.00012612368 579.22874 149 7562 0 -2791.1636 -67086.306 0 -67086.306 119892.08 -5157.9626 -2935.0943 -280.43371 0.0022242107 -0.00010539582 579.22563 150 7562 0 -2791.1647 -67086.306 0 -67086.306 119892.08 -5157.9598 -2935.1004 -280.434 0.0016711835 -0.0003419099 579.22263 151 7562 0 -2791.2051 -67086.306 0 -67086.306 119892.08 -5157.9742 -2935.1836 -280.45732 -0.0022212476 0.0018050723 579.2052 152 7562 0 -2791.3428 -67086.306 0 -67086.306 119892.08 -5158.018 -2935.4647 -280.54586 -0.0092439072 0.0034390014 579.13317 153 7562 0 -2791.3579 -67086.306 0 -67086.306 119892.08 -5158.02 -2935.4951 -280.5586 -0.0075345511 0.0022211165 579.12165 154 7562 0 -2791.3555 -67086.306 0 -67086.306 119892.08 -5158.0199 -2935.4879 -280.55869 -0.0053884085 0.0023726165 579.12502 155 7562 0 -2791.352 -67086.306 0 -67086.306 119892.08 -5158.019 -2935.4789 -280.55822 -0.0029625435 0.0032186779 579.13474 156 7562 0 -2791.347 -67086.306 0 -67086.306 119892.08 -5158.0196 -2935.4636 -280.55783 -0.00044348432 0.004419555 579.14707 157 7562 0 -2791.3436 -67086.306 0 -67086.306 119892.08 -5158.0188 -2935.4543 -280.55764 -0.00011928826 0.0033277248 579.15085 158 7562 0 -2791.3417 -67086.306 0 -67086.306 119892.08 -5158.0195 -2935.4475 -280.55813 -0.0015590007 0.0019706708 579.15884 159 7562 0 -2791.3343 -67086.306 0 -67086.306 119892.08 -5158.0171 -2935.4288 -280.55692 -0.0020342468 -0.00037905078 579.1714 160 7562 0 -2791.328 -67086.306 0 -67086.306 119892.08 -5158.016 -2935.4119 -280.55626 -0.0014799477 -0.002404151 579.18411 161 7562 0 -2791.3173 -67086.306 0 -67086.306 119892.08 -5158.0134 -2935.3836 -280.55471 7.3679598e-05 -0.0038886096 579.21033 162 7562 0 -2791.3008 -67086.306 0 -67086.306 119892.08 -5158.0082 -2935.3405 -280.55388 0.0042531567 -0.0051220903 579.24209 163 7562 0 -2791.3024 -67086.306 0 -67086.306 119892.08 -5158.0122 -2935.3387 -280.55646 0.0047818355 -0.0046222901 579.2434 164 7562 0 -2791.3084 -67086.306 0 -67086.306 119892.08 -5158.0127 -2935.3532 -280.55922 0.0043075429 -0.0027288976 579.23461 165 7562 0 -2791.3189 -67086.306 0 -67086.306 119892.08 -5158.0163 -2935.3755 -280.56474 0.0039991329 -0.00039100822 579.21852 166 7562 0 -2791.3248 -67086.306 0 -67086.306 119892.08 -5158.0205 -2935.3862 -280.56772 0.0042199433 9.2019849e-05 579.20971 167 7562 0 -2791.3279 -67086.306 0 -67086.306 119892.08 -5158.0187 -2935.3976 -280.56732 0.003814873 0.0002731099 579.20357 168 7562 0 -2791.3279 -67086.306 0 -67086.306 119892.08 -5158.0187 -2935.3976 -280.56732 0.003814873 0.0002731099 579.20357 Loop time of 288.687 on 2 procs for 168 steps with 7562 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 = -67028.8387513128 -67086.3064121881 -67086.3064121881 Force two-norm initial, final = 26.615011 0.00045153641 Force max component initial, final = 1.7367486 2.7435313e-05 Final line search alpha, max atom move = 0.03125 8.5735354e-07 Iterations, force evaluations = 168 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3994 | 4.6765 | 4.9537 | 12.8 | 1.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 215.39 | 221.58 | 227.76 | 41.6 | 76.75 Output | 13.723 | 16.197 | 18.67 | 61.5 | 5.61 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 46.24 | | | 16.02 Nlocal: 3781 ave 3980 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 4943 ave 5142 max 4744 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: 222360 ave 234044 max 210676 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 444720 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 9 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 : 168 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.344 | 5.344 | 5.344 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 168 7562 0 -2791.3279 -67086.306 0 -67086.306 119892.08 -5158.0187 -2935.3976 -280.56732 0.003814873 0.0002731099 579.20357 169 7562 0 -2071.3578 -67086.354 0 -67086.354 119872.62 -4050.1837 -2318.6598 154.77006 0.0037540447 0.00018037718 510.62518 170 7562 0 -1383.9791 -67086.391 0 -67086.391 119854.22 -2967.2498 -1720.9735 536.286 0.0036784521 0.00010499713 431.72638 171 7562 0 -746.1619 -67086.418 0 -67086.418 119837.45 -1922.0476 -1151.5143 835.07623 0.003577674 4.7922641e-05 338.46801 172 7562 0 -194.75058 -67086.437 0 -67086.437 119823.49 -942.30897 -629.18851 987.24574 0.003427159 1.368376e-05 223.05333 173 7562 0 140.00622 -67086.451 0 -67086.451 119816.38 -151.03538 -226.59272 797.64676 0.0031522291 3.4364377e-06 72.71109 174 7562 0 -30.772719 -67086.456 0 -67086.456 119822.68 -170.14602 -236.59405 314.42192 0.0028454399 5.9632966e-06 16.514073 175 7562 0 57.414866 -67086.458 0 -67086.458 119820.91 51.279056 -51.555532 172.52108 0.0024960424 2.8939583e-06 10.288135 176 7562 0 -43.644835 -67086.458 0 -67086.458 119823.9 -69.937588 -81.411129 20.414213 0.0022187247 4.2458842e-06 -1.2394544 177 7562 0 12.335556 -67086.458 0 -67086.458 119822.41 16.421274 -2.1379293 22.723324 0.0019326161 2.9793494e-06 1.0625073 178 7562 0 0.44976152 -67086.458 0 -67086.458 119822.75 0.91682483 -3.7828964 4.2153561 0.0017493258 2.2000053e-06 0.076627914 179 7562 0 -0.6644575 -67086.458 0 -67086.458 119822.78 -1.0848522 -1.6195044 0.7109841 0.0015013913 3.3179955e-06 -0.0064466146 180 7562 0 1.4370993 -67086.458 0 -67086.458 119822.72 1.9647563 1.0709426 1.2755991 0.0012249322 -2.4940786e-06 0.10935824 181 7562 0 -3.3813305 -67086.458 0 -67086.458 119822.86 -4.4254548 -1.3053109 -4.4132259 0.00043822593 2.5999274e-05 -0.30290169 182 7562 0 -5.5328058 -67086.458 0 -67086.458 119822.93 -5.8967912 6.6288983 -17.330524 -0.0079106986 -0.00025228699 -0.84665067 183 7562 0 21.790027 -67086.458 0 -67086.458 119822.17 32.411459 33.565764 -0.60714312 -0.026656675 0.0014061874 0.9799341 184 7562 0 126.11984 -67086.458 0 -67086.458 119819.04 172.30401 98.608744 107.44676 -0.68207305 -0.034837281 9.9080501 185 7562 0 9.1431095 -67086.458 0 -67086.458 119822.21 9.5023753 -7.7550581 25.682011 -1.0567315 0.021541608 1.6458872 186 7562 0 -4.5737972 -67086.458 0 -67086.458 119822.61 -7.8634933 -11.972172 6.1142734 -0.95629371 -0.035932522 -0.0027360863 187 7562 0 1.7796277 -67086.458 0 -67086.458 119822.44 1.8036179 -2.3984807 5.9337459 -0.86069014 0.047021001 0.26238057 188 7562 0 -1.0978196 -67086.458 0 -67086.458 119822.52 -1.8183997 -2.8277826 1.3527236 -0.76920783 -0.083207157 0.001146986 189 7562 0 0.73158034 -67086.458 0 -67086.458 119822.47 0.86904585 -0.29138128 1.6170765 -0.6955445 0.1374738 0.088117912 190 7562 0 -0.76635505 -67086.458 0 -67086.458 119822.52 -1.0412874 -0.55297672 -0.70480107 -0.54363706 -0.40874949 -0.059870138 191 7562 0 -0.36414608 -67086.458 0 -67086.458 119822.51 -0.38684368 0.42392414 -1.1295187 -0.41830212 0.46720312 -0.055325691 192 7562 0 0.9692625 -67086.458 0 -67086.458 119822.47 1.4694384 1.6657405 -0.22739141 -0.14710134 -0.50343856 0.037566142 193 7562 0 -1.0914811 -67086.458 0 -67086.458 119822.52 -1.7033753 -2.0136638 0.44259564 1.6339819 2.1172493 -0.028621079 194 7562 0 -1.3108202 -67086.458 0 -67086.458 119822.53 -2.2594765 -3.7806574 2.1076733 3.6382062 -1.2267764 0.016567687 195 7562 0 10.247151 -67086.458 0 -67086.458 119822.2 13.655374 5.01032 12.075759 11.101006 0.2123448 0.84932563 196 7562 0 11.20876 -67086.458 0 -67086.458 119822.17 15.136453 6.2718032 12.218023 18.57193 1.4340935 0.88332567 197 7562 0 -3.6392909 -67086.458 0 -67086.458 119822.59 -5.1512242 -4.492477 -1.2741715 19.447599 -1.2553827 -0.22024504 198 7562 0 -6.4436508 -67086.458 0 -67086.458 119822.68 -8.4506272 -0.37330334 -10.507022 11.538323 9.2432397 -0.55596151 199 7562 0 -0.20792295 -67086.458 0 -67086.458 119822.5 0.49549072 8.3028167 -9.4220763 4.4310168 -1.6922977 -0.22061473 200 7562 0 5.4960816 -67086.458 0 -67086.458 119822.33 7.7349961 2.8819269 5.8713219 -3.2715174 3.2801116 0.25691036 201 7562 0 2.1884318 -67086.458 0 -67086.458 119822.42 2.943447 -2.1132918 5.7351404 -5.0272941 -0.017441549 0.12882531 202 7562 0 -1.5943587 -67086.458 0 -67086.458 119822.53 -2.3131286 -3.1199391 0.64999158 -4.5049567 0.011309221 -0.039340191 203 7562 0 1.7937045 -67086.458 0 -67086.458 119822.44 2.3723055 1.8368621 1.1719458 -3.5771699 -0.060364988 0.15286567 204 7562 0 -1.753773 -67086.458 0 -67086.458 119822.54 -2.3024337 0.86447679 -3.823362 -1.7085715 0.22139329 -0.22804056 205 7562 0 -1.0322428 -67086.458 0 -67086.458 119822.52 -1.1286099 1.5904192 -3.5585376 0.19096951 -0.32433014 -0.18773425 206 7562 0 0.38932127 -67086.458 0 -67086.458 119822.48 0.72731245 1.7272656 -1.2866143 0.19057671 0.39539644 -0.023072615 207 7562 0 -0.047187008 -67086.458 0 -67086.458 119822.49 0.046176216 0.72795115 -0.91568839 0.20706265 -0.39705543 -0.02996414 208 7562 0 -0.13579167 -67086.458 0 -67086.458 119822.49 -0.16611348 -0.0053483597 -0.23591316 0.14401348 0.53401817 -0.014460374 209 7562 0 0.14583197 -67086.458 0 -67086.458 119822.48 0.046585104 -0.99672675 1.3876376 0.11300238 -0.66006062 0.047960198 210 7562 0 0.30346396 -67086.458 0 -67086.458 119822.47 0.077844505 -2.1078608 2.9404082 -0.052364951 -0.077579875 0.1071891 211 7562 0 -1.1127879 -67086.458 0 -67086.458 119822.52 -1.5668924 -0.97734939 -0.79412182 -0.34888951 1.7213433 -0.061729579 212 7562 0 -0.43609983 -67086.458 0 -67086.458 119822.5 -0.48263291 0.63804657 -1.4637132 -0.33699839 -0.73335884 -0.055859952 213 7562 0 5.4163697 -67086.458 0 -67086.458 119822.34 7.8788902 6.9463225 1.4238964 -0.48319291 -0.38130308 0.23309717 214 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-2.6698095 344 7562 0 1.4192518 -67086.459 0 -67086.459 119822.02 16.301637 -0.48433047 -11.559551 -5.7174423 1.833745 -5.1790623 345 7562 0 -12.62293 -67086.459 0 -67086.459 119822.36 -11.748613 -8.7863782 -17.333799 -9.1012721 -0.67160663 1.6256721 346 7562 0 2.9560816 -67086.459 0 -67086.459 119821.85 -1.0291853 5.8962752 4.0011548 -10.174934 -0.092062599 3.5964192 347 7562 0 4.0446157 -67086.459 0 -67086.459 119821.83 0.71986919 0.1659328 11.248045 -7.4014766 1.3862663 -9.8401873 348 7562 0 -4.7614781 -67086.459 0 -67086.459 119822.14 -0.9027693 -20.371511 6.9898461 0.26552619 -2.63837 -16.319837 349 7562 0 -4.9004427 -67086.459 0 -67086.459 119822.19 7.5062526 -24.101486 1.8939052 7.6205834 1.6728107 -0.43852448 350 7562 0 1.1116721 -67086.459 0 -67086.459 119821.96 5.901534 -7.3710389 4.8045211 7.8177648 -2.364818 1.2626634 351 7562 0 -0.86816011 -67086.459 0 -67086.459 119822 0.42529678 -5.2158157 2.1860386 7.0273285 2.5738827 -0.047684448 352 7562 0 -1.0095138 -67086.459 0 -67086.459 119822 -1.8551663 -1.9869078 0.8135327 6.3782631 0.45152695 -0.62381631 353 7562 0 1.6074818 -67086.459 0 -67086.459 119821.93 2.3342586 0.89004193 1.5981449 5.5040885 -1.2968722 0.57681756 354 7562 0 1.1906161 -67086.459 0 -67086.459 119821.94 2.2394739 1.8050699 -0.47269543 3.5306074 1.2266385 1.0689121 355 7562 0 -1.6715222 -67086.459 0 -67086.459 119822.02 -2.0287848 0.08686269 -3.0726445 1.7261229 -0.77056287 -0.16872693 356 7562 0 -1.0663508 -67086.459 0 -67086.459 119822 -1.6606079 0.30408811 -1.8425327 -0.17558258 -0.16690993 -1.0284866 357 7562 0 0.21628813 -67086.459 0 -67086.459 119821.97 0.34083324 0.87175026 -0.5637191 -0.17705909 0.14766816 -0.1671295 358 7562 0 -0.050000421 -67086.459 0 -67086.459 119821.97 -0.00025787578 0.33290128 -0.48264467 -0.14955344 -0.17723273 0.0083223609 359 7562 0 -0.044203993 -67086.459 0 -67086.459 119821.97 -0.034754796 0.018044998 -0.11590218 -0.14463728 0.30294205 0.03824949 360 7562 0 -0.044203993 -67086.459 0 -67086.459 119821.97 -0.034754796 0.018044998 -0.11590218 -0.14463728 0.30294205 0.03824949 Loop time of 458.676 on 2 procs for 192 steps with 7562 atoms 16.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -67086.3064121881 -67086.4591468335 -67086.4591468335 Force two-norm initial, final = 453.55644 0.086330803 Force max component initial, final = 385.97845 0.073799164 Final line search alpha, max atom move = 1.2786021e-06 9.4359763e-08 Iterations, force evaluations = 192 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.204 | 10.348 | 10.492 | 4.5 | 2.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 301.54 | 302.23 | 302.92 | 4.0 | 65.89 Output | 12.962 | 13.241 | 13.519 | 7.7 | 2.89 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 132.9 | | | 28.97 Nlocal: 3781 ave 3786 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 4946 ave 4951 max 4941 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: 221608 ave 221984 max 221232 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 443216 Ave neighs/atom = 58.610949 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:12:29