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_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (195.4739 296.18066 59.11272) with tilt (0 -0.40702591 0) 2 by 2 by 1 MPI processor grid reading atoms ... 249480 atoms reading velocities ... 249480 velocities read_data CPU = 0.911 seconds Changing box ... triclinic box = (0 0 0) to (195.4739 296.18066 59.11272) with tilt (0 -0.40702591 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_066295357485_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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 42 64 13 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) = 77.8 | 78.19 | 78.58 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 249480 0 178.62284 -1434207.6 0 -1434207.6 3422365.7 775.3126 322.55963 -562.00371 317.51176 12.093923 -5.6656791 1 249480 0 173.56473 -1434215.1 0 -1434215.1 3422365.7 749.03457 305.05946 -533.39985 306.53332 11.928296 -5.0052395 2 249480 0 167.12611 -1434220 0 -1434220 3422365.7 734.73521 291.55734 -524.91421 311.9302 6.3983232 -0.6221478 3 249480 0 164.97891 -1434223.8 0 -1434223.8 3422365.7 717.65556 276.03044 -498.74928 312.38371 3.2636404 2.0026023 4 249480 0 155.9794 -1434226.8 0 -1434226.8 3422365.7 708.36241 258.4957 -498.9199 325.6521 -2.4523137 7.788874 5 249480 0 152.61094 -1434228.1 0 -1434228.1 3422365.7 702.65853 249.53977 -494.36548 330.17022 -5.2875755 10.586276 6 249480 0 151.73489 -1434229 0 -1434229 3422365.7 698.25542 243.52896 -486.57972 330.59329 -7.3592932 11.97686 7 249480 0 146.03727 -1434229.7 0 -1434229.7 3422365.7 697.2006 235.61603 -494.7048 335.86033 -10.470986 15.002729 8 249480 0 139.86546 -1434230.6 0 -1434230.6 3422365.7 693.26893 225.72394 -499.3965 341.47712 -13.724104 17.939224 9 249480 0 136.44846 -1434231.5 0 -1434231.5 3422365.7 689.66915 218.58003 -498.90379 345.71269 -16.844225 20.94982 10 249480 0 136.63012 -1434232.1 0 -1434232.1 3422365.7 685.0693 214.114 -489.29296 346.54347 -19.693196 23.631741 11 249480 0 136.31401 -1434232.5 0 -1434232.5 3422365.7 682.17275 210.42887 -483.65959 348.51145 -22.124193 26.143091 12 249480 0 133.04713 -1434233 0 -1434233 3422365.7 679.88982 205.83969 -486.58814 352.03325 -23.662002 28.403558 13 249480 0 130.36081 -1434233.4 0 -1434233.4 3422365.7 677.86339 201.72786 -488.50881 354.8225 -24.241188 30.569785 14 249480 0 128.08443 -1434233.8 0 -1434233.8 3422365.7 675.46878 197.53435 -488.74985 357.67098 -23.95673 32.580589 15 249480 0 127.52908 -1434234.1 0 -1434234.1 3422365.7 674.27812 196.42151 -488.1124 358.37046 -23.90826 32.82417 16 249480 0 127.11769 -1434234.2 0 -1434234.2 3422365.7 673.21224 195.79738 -487.65656 358.93601 -24.164767 33.23207 17 249480 0 126.66812 -1434234.4 0 -1434234.4 3422365.7 670.84054 194.06401 -484.9002 360.54896 -24.413751 33.252236 18 249480 0 123.9124 -1434234.9 0 -1434234.9 3422365.7 667.76685 189.07408 -485.10373 364.70408 -24.945089 31.706293 19 249480 0 121.20609 -1434235.4 0 -1434235.4 3422365.7 666.49686 183.77752 -486.6561 368.76455 -26.125628 28.088099 20 249480 0 120.76882 -1434235.6 0 -1434235.6 3422365.7 665.42931 181.86171 -484.98456 369.44935 -26.54646 26.565721 21 249480 0 120.67242 -1434235.8 0 -1434235.8 3422365.7 665.25544 181.91467 -485.15286 369.53074 -26.918772 25.946236 22 249480 0 121.06873 -1434235.9 0 -1434235.9 3422365.7 664.30789 181.90103 -483.00272 369.10201 -27.331261 24.670832 23 249480 0 120.75719 -1434236 0 -1434236 3422365.7 664.22302 182.10933 -484.06078 369.48069 -27.954644 22.729007 24 249480 0 120.84441 -1434236.2 0 -1434236.2 3422365.7 663.23784 182.31524 -483.01985 370.32197 -29.923002 17.154213 25 249480 0 121.68886 -1434236.4 0 -1434236.4 3422365.7 661.6321 182.99536 -479.56089 372.59348 -34.332366 4.6648821 26 249480 0 121.43589 -1434236.7 0 -1434236.7 3422365.7 660.71644 182.77394 -479.18271 373.64479 -35.991674 0.72218317 27 249480 0 121.37299 -1434236.9 0 -1434236.9 3422365.7 659.07863 182.06458 -477.02423 374.20134 -37.285651 -1.8883872 28 249480 0 120.82118 -1434237 0 -1434237 3422365.7 658.02322 181.54669 -477.10636 375.24986 -38.717813 -4.7991097 29 249480 0 120.11279 -1434237.2 0 -1434237.2 3422365.7 657.69208 181.208 -478.56169 375.93615 -39.199642 -5.8884963 30 249480 0 119.99678 -1434237.2 0 -1434237.2 3422365.7 657.22239 180.93229 -478.16433 376.16695 -39.581645 -6.7160772 31 249480 0 119.61462 -1434237.3 0 -1434237.3 3422365.7 656.77607 180.78189 -478.71411 377.01877 -40.542963 -8.7268884 32 249480 0 119.33325 -1434237.4 0 -1434237.4 3422365.7 654.99968 180.20162 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249480 0 104.4694 -1434240.1 0 -1434240.1 3422365.7 614.3295 170.37871 -471.3 408.34742 -74.415279 -87.076884 42 249480 0 99.584615 -1434240.5 0 -1434240.5 3422365.7 605.09829 166.20245 -472.5469 415.45506 -73.623352 -91.410889 43 249480 0 91.227403 -1434241.2 0 -1434241.2 3422365.7 587.73849 155.32415 -469.38043 430.12051 -71.681723 -97.761359 44 249480 0 84.893339 -1434241.7 0 -1434241.7 3422365.7 578.25274 141.78827 -465.36099 445.17848 -70.517389 -99.233627 45 249480 0 81.959249 -1434242.2 0 -1434242.2 3422365.7 576.46122 137.50197 -468.08545 450.85397 -71.693524 -100.55666 46 249480 0 80.381 -1434242.6 0 -1434242.6 3422365.7 572.63917 133.56113 -465.0573 455.63917 -73.31802 -102.56723 47 249480 0 80.112687 -1434242.8 0 -1434242.8 3422365.7 569.53969 132.92241 -462.12404 456.01277 -74.060064 -103.13309 48 249480 0 79.174217 -1434243 0 -1434243 3422365.7 567.16675 132.77333 -462.41743 457.18858 -74.971051 -104.21733 49 249480 0 78.45561 -1434243.1 0 -1434243.1 3422365.7 566.40162 132.64505 -463.67984 458.10062 -75.216354 -104.92236 50 249480 0 77.838105 -1434243.2 0 -1434243.2 3422365.7 564.54738 132.48724 -463.52031 459.8221 -75.668932 -106.18832 51 249480 0 77.013806 -1434243.4 0 -1434243.4 3422365.7 562.69849 131.97329 -463.63036 461.63592 -76.054145 -107.02804 52 249480 0 76.236843 -1434243.5 0 -1434243.5 3422365.7 559.34322 131.02029 -461.65298 463.84689 -76.426243 -108.52182 53 249480 0 73.526749 -1434243.7 0 -1434243.7 3422365.7 554.80558 128.19232 -462.41765 471.15739 -76.927232 -111.42147 54 249480 0 71.123477 -1434243.8 0 -1434243.8 3422365.7 549.9328 124.59811 -461.16048 478.45274 -77.160234 -114.31851 55 249480 0 70.063671 -1434244.1 0 -1434244.1 3422365.7 546.04026 121.73504 -457.58428 480.99016 -77.121316 -115.43297 56 249480 0 69.258582 -1434244.1 0 -1434244.1 3422365.7 544.63369 120.33183 -457.18977 482.76959 -77.032763 -115.93087 57 249480 0 68.501078 -1434244.2 0 -1434244.2 3422365.7 544.65905 119.741 -458.89682 484.07728 -76.960472 -116.03242 58 249480 0 67.79357 -1434244.3 0 -1434244.3 3422365.7 543.24858 118.35555 -458.22343 485.85791 -76.63384 -116.22025 59 249480 0 66.463778 -1434244.4 0 -1434244.4 3422365.7 540.02299 114.94836 -455.58001 488.85208 -76.318596 -116.63636 60 249480 0 65.704165 -1434244.5 0 -1434244.5 3422365.7 539.55519 113.80633 -456.24902 490.31772 -76.398531 -116.85074 61 249480 0 65.438926 -1434244.5 0 -1434244.5 3422365.7 539.44236 113.66332 -456.7889 490.84255 -76.639087 -117.19271 62 249480 0 64.986125 -1434244.6 0 -1434244.6 3422365.7 537.61844 112.77176 -455.43183 492.20008 -77.671205 -119.24075 63 249480 0 64.238993 -1434244.6 0 -1434244.6 3422365.7 536.68988 111.67849 -455.6514 494.12136 -78.637056 -120.96639 64 249480 0 63.391851 -1434244.7 0 -1434244.7 3422365.7 535.88167 110.38586 -456.09197 496.13134 -79.153063 -122.47036 65 249480 0 62.542658 -1434244.8 0 -1434244.8 3422365.7 533.83207 108.35536 -454.55946 498.22121 -79.644508 -124.49832 66 249480 0 59.71878 -1434244.9 0 -1434244.9 3422365.7 531.50547 103.25786 -455.60699 504.70345 -80.94881 -128.37775 67 249480 0 56.78848 -1434245 0 -1434245 3422365.7 527.28 96.348647 -453.26321 512.2626 -82.919951 -133.75144 68 249480 0 55.399575 -1434245.2 0 -1434245.2 3422365.7 522.9745 92.809315 -449.58509 515.64617 -84.289972 -138.05271 69 249480 0 53.489588 -1434245.4 0 -1434245.4 3422365.7 521.20593 89.872561 -450.60973 519.61 -85.581968 -141.27199 70 249480 0 53.15421 -1434245.5 0 -1434245.5 3422365.7 520.94348 89.623189 -451.10404 520.27058 -85.588276 -141.70864 71 249480 0 53.006707 -1434245.5 0 -1434245.5 3422365.7 520.00311 89.526533 -450.50952 520.56165 -85.452537 -142.55435 72 249480 0 52.345424 -1434245.5 0 -1434245.5 3422365.7 519.45323 89.178708 -451.59567 521.90355 -85.212037 -143.79278 73 249480 0 51.623479 -1434245.6 0 -1434245.6 3422365.7 518.20404 88.388693 -451.72229 523.28067 -85.077263 -145.56423 74 249480 0 50.562591 -1434245.6 0 -1434245.6 3422365.7 515.76531 86.671582 -450.74912 524.91732 -85.007784 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3422365.7 507.45901 66.576611 -449.99985 540.68758 -87.565548 -169.63624 84 249480 0 40.493084 -1434246.3 0 -1434246.3 3422365.7 507.1196 64.47851 -450.11886 541.9654 -88.299099 -172.08188 85 249480 0 39.054786 -1434246.4 0 -1434246.4 3422365.7 505.96097 60.626719 -449.42333 544.31619 -89.449049 -176.99742 86 249480 0 37.417616 -1434246.5 0 -1434246.5 3422365.7 505.03361 56.988358 -449.76912 546.86289 -90.168706 -181.59852 87 249480 0 35.391945 -1434246.6 0 -1434246.6 3422365.7 503.73254 52.366909 -449.92362 550.17527 -90.97428 -187.64045 88 249480 0 33.455695 -1434246.7 0 -1434246.7 3422365.7 502.39002 47.733654 -449.75659 553.42598 -91.82776 -193.81467 89 249480 0 31.849338 -1434246.8 0 -1434246.8 3422365.7 501.40807 43.782871 -449.64292 555.90377 -92.607257 -198.95309 90 249480 0 30.143157 -1434246.9 0 -1434246.9 3422365.7 500.13841 39.34962 -449.05856 558.48029 -93.486303 -204.80645 91 249480 0 28.494084 -1434247 0 -1434247 3422365.7 498.87314 35.129547 -448.52044 560.97741 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-1434256.8 0 -1434256.8 3422365.7 440.79875 -373.65932 -425.51783 797.73039 -111.53781 -332.71831 504 249480 0 -119.48383 -1434256.8 0 -1434256.8 3422365.7 440.78439 -373.69921 -425.53665 797.74936 -111.5267 -332.72552 505 249480 0 -119.509 -1434256.8 0 -1434256.8 3422365.7 440.77194 -373.73876 -425.56018 797.7599 -111.52247 -332.73554 506 249480 0 -119.55201 -1434256.8 0 -1434256.8 3422365.7 440.75356 -373.80803 -425.60158 797.76535 -111.51849 -332.75413 507 249480 0 -119.55847 -1434256.8 0 -1434256.8 3422365.7 440.7531 -373.82165 -425.60684 797.75974 -111.51908 -332.75484 508 249480 0 -119.56655 -1434256.8 0 -1434256.8 3422365.7 440.75711 -373.83578 -425.62098 797.75476 -111.52349 -332.75582 509 249480 0 -119.58027 -1434256.8 0 -1434256.8 3422365.7 440.76331 -373.85944 -425.64468 797.74243 -111.52827 -332.75608 510 249480 0 -119.58609 -1434256.8 0 -1434256.8 3422365.7 440.76246 -373.86911 -425.65161 797.73355 -111.52939 -332.75709 511 249480 0 -119.58677 -1434256.8 0 -1434256.8 3422365.7 440.76146 -373.86984 -425.65193 797.73212 -111.52972 -332.75723 512 249480 0 -119.58727 -1434256.8 0 -1434256.8 3422365.7 440.76079 -373.87071 -425.65189 797.73126 -111.52942 -332.75628 513 249480 0 -119.58838 -1434256.8 0 -1434256.8 3422365.7 440.76016 -373.87213 -425.65316 797.73024 -111.5295 -332.75422 514 249480 0 -119.59033 -1434256.8 0 -1434256.8 3422365.7 440.75885 -373.87512 -425.65473 797.72843 -111.52884 -332.74903 515 249480 0 -119.59338 -1434256.8 0 -1434256.8 3422365.7 440.75801 -373.8802 -425.65793 797.72603 -111.52819 -332.74006 516 249480 0 -119.59591 -1434256.8 0 -1434256.8 3422365.7 440.75863 -373.88407 -425.6623 797.72577 -111.52817 -332.73277 517 249480 0 -119.59862 -1434256.8 0 -1434256.8 3422365.7 440.75963 -373.88892 -425.66658 797.72513 -111.52783 -332.72457 518 249480 0 -119.59876 -1434256.8 0 -1434256.8 3422365.7 440.75946 -373.88971 -425.66603 797.72432 -111.52773 -332.72452 519 249480 0 -119.59963 -1434256.8 0 -1434256.8 3422365.7 440.75901 -373.89146 -425.66643 797.72308 -111.52822 -332.72436 520 249480 0 -119.6004 -1434256.8 0 -1434256.8 3422365.7 440.75941 -373.89256 -425.66805 797.72349 -111.52863 -332.72311 521 249480 0 -119.60088 -1434256.8 0 -1434256.8 3422365.7 440.75937 -373.89377 -425.66825 797.72364 -111.52831 -332.72161 522 249480 0 -119.60127 -1434256.8 0 -1434256.8 3422365.7 440.75906 -373.89445 -425.66842 797.724 -111.52782 -332.72051 523 249480 0 -119.60277 -1434256.8 0 -1434256.8 3422365.7 440.7587 -373.89616 -425.67086 797.72625 -111.52672 -332.7166 524 249480 0 -119.60571 -1434256.8 0 -1434256.8 3422365.7 440.75659 -373.90085 -425.67288 797.72912 -111.52418 -332.70898 525 249480 0 -119.60907 -1434256.8 0 -1434256.8 3422365.7 440.75346 -373.90644 -425.67421 797.73074 -111.52154 -332.70176 526 249480 0 -119.61452 -1434256.8 0 -1434256.8 3422365.7 440.74911 -373.91447 -425.67819 797.73386 -111.5179 -332.69143 527 249480 0 -119.61913 -1434256.8 0 -1434256.8 3422365.7 440.74583 -373.92202 -425.68119 797.73656 -111.51484 -332.68342 528 249480 0 -119.62525 -1434256.8 0 -1434256.8 3422365.7 440.74249 -373.93064 -425.68761 797.74102 -111.51137 -332.67533 529 249480 0 -119.62711 -1434256.8 0 -1434256.8 3422365.7 440.74136 -373.93377 -425.68891 797.74247 -111.50993 -332.67361 530 249480 0 -119.62737 -1434256.8 0 -1434256.8 3422365.7 440.74125 -373.93439 -425.68896 797.74276 -111.50977 -332.67419 531 249480 0 -119.62815 -1434256.8 0 -1434256.8 3422365.7 440.74098 -373.93531 -425.69012 797.7441 -111.50997 -332.67765 532 249480 0 -119.62973 -1434256.8 0 -1434256.8 3422365.7 440.7399 -373.93847 -425.69062 797.74617 -111.50959 -332.68652 533 249480 0 -119.63344 -1434256.8 0 -1434256.8 3422365.7 440.73605 -373.94565 -425.69073 797.74832 -111.5073 -332.70484 534 249480 0 -119.6384 -1434256.8 0 -1434256.8 3422365.7 440.73249 -373.95291 -425.6948 797.75211 -111.50566 -332.72513 535 249480 0 -119.64106 -1434256.8 0 -1434256.8 3422365.7 440.73183 -373.9558 -425.69922 797.75498 -111.50548 -332.73226 536 249480 0 -119.64142 -1434256.8 0 -1434256.8 3422365.7 440.73158 -373.95728 -425.69855 797.75503 -111.50459 -332.73164 537 249480 0 -119.6421 -1434256.8 0 -1434256.8 3422365.7 440.73175 -373.95846 -425.69961 797.75528 -111.50381 -332.72887 538 249480 0 -119.64371 -1434256.8 0 -1434256.8 3422365.7 440.73151 -373.9614 -425.70124 797.75583 -111.5017 -332.72185 539 249480 0 -119.64578 -1434256.8 0 -1434256.8 3422365.7 440.73076 -373.96543 -425.70266 797.75688 -111.49892 -332.7132 540 249480 0 -119.64767 -1434256.8 0 -1434256.8 3422365.7 440.72997 -373.96709 -425.7059 797.75895 -111.49821 -332.70933 541 249480 0 -119.64904 -1434256.8 0 -1434256.8 3422365.7 440.72714 -373.971 -425.70326 797.76 -111.49594 -332.7059 542 249480 0 -119.65249 -1434256.8 0 -1434256.8 3422365.7 440.72334 -373.97678 -425.70404 797.76459 -111.49353 -332.70095 543 249480 0 -119.65449 -1434256.8 0 -1434256.8 3422365.7 440.72277 -373.97817 -425.70807 797.76785 -111.49341 -332.69906 544 249480 0 -119.65455 -1434256.8 0 -1434256.8 3422365.7 440.72195 -373.98055 -425.70506 797.76708 -111.49146 -332.69777 545 249480 0 -119.65654 -1434256.8 0 -1434256.8 3422365.7 440.72276 -373.98062 -425.71175 797.76937 -111.49166 -332.69747 546 249480 0 -119.65745 -1434256.8 0 -1434256.8 3422365.7 440.72266 -373.9815 -425.71351 797.77001 -111.49109 -332.69707 547 249480 0 -119.65713 -1434256.8 0 -1434256.8 3422365.7 440.72191 -373.98263 -425.71068 797.7691 -111.49019 -332.69678 548 249480 0 -119.65713 -1434256.8 0 -1434256.8 3422365.7 440.7217 -373.98286 -425.71022 797.76897 -111.49008 -332.69682 549 249480 0 -119.65758 -1434256.8 0 -1434256.8 3422365.7 440.72066 -373.98375 -425.70965 797.76899 -111.48999 -332.69744 550 249480 0 -119.65993 -1434256.8 0 -1434256.8 3422365.7 440.72077 -373.98437 -425.7162 797.77194 -111.49095 -332.69913 551 249480 0 -119.66344 -1434256.8 0 -1434256.8 3422365.7 440.71796 -373.99151 -425.71678 797.77395 -111.48864 -332.7012 552 249480 0 -119.66558 -1434256.8 0 -1434256.8 3422365.7 440.71482 -373.99726 -425.71429 797.77371 -111.48616 -332.70151 553 249480 0 -119.67174 -1434256.8 0 -1434256.8 3422365.7 440.7111 -374.00308 -425.72323 797.77698 -111.48527 -332.70349 554 249480 0 -119.67431 -1434256.8 0 -1434256.8 3422365.7 440.70894 -374.00747 -425.72442 797.77746 -111.48356 -332.70393 555 249480 0 -119.6741 -1434256.8 0 -1434256.8 3422365.7 440.70919 -374.01007 -425.72142 797.77738 -111.48187 -332.70245 556 249480 0 -119.67453 -1434256.8 0 -1434256.8 3422365.7 440.70976 -374.00991 -425.72342 797.77849 -111.48214 -332.70225 557 249480 0 -119.67507 -1434256.8 0 -1434256.8 3422365.7 440.71006 -374.00925 -425.72602 797.77961 -111.48269 -332.70238 558 249480 0 -119.67507 -1434256.8 0 -1434256.8 3422365.7 440.71006 -374.00925 -425.72602 797.77961 -111.48269 -332.70238 Loop time of 1026.86 on 4 procs for 558 steps with 249480 atoms 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1434207.55675279 -1434256.75700606 -1434256.75700606 Force two-norm initial, final = 18.110622 0.0032084238 Force max component initial, final = 1.3916059 8.0851689e-05 Final line search alpha, max atom move = 0.0009765625 7.8956728e-08 Iterations, force evaluations = 558 2283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1004.2 | 1012 | 1021.4 | 21.1 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.5503 | 12.99 | 20.82 | 186.6 | 1.27 Output | 0.31627 | 0.32028 | 0.3314 | 1.1 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.571 | | | 0.15 Nlocal: 62370 ave 62986 max 61754 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 48059.5 ave 48645 max 47479 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 7.70818e+06 ave 7.80694e+06 max 7.608e+06 min Histogram: 1 0 0 0 1 1 0 0 0 1 Total # of neighbors = 30832714 Ave neighs/atom = 123.58792 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 558 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) = 78.19 | 78.38 | 78.58 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 558 249480 0 -119.67507 -1434256.8 0 -1434256.8 3422365.7 440.71006 -374.00925 -425.72602 797.77961 -111.48269 -332.70238 559 249480 0 -75.97697 -1434256.9 0 -1434256.9 3422309.9 400.60774 -285.34209 -343.19657 789.16037 130.02578 -8.4883735 560 249480 0 -9.7298858 -1434257 0 -1434257 3422225.3 315.71137 -137.42026 -207.48077 769.92779 -91.180715 68.796879 561 249480 0 49.986003 -1434257.2 0 -1434257.2 3422149.1 136.33815 44.701704 -31.081846 722.3997 102.69924 77.73767 562 249480 0 43.704853 -1434257.2 0 -1434257.2 3422156.9 -14.301907 106.63526 38.781206 660.72772 -171.54329 -146.11367 563 249480 0 27.216866 -1434257.3 0 -1434257.3 3422177.7 -146.46713 141.2848 86.832929 593.65927 -199.17868 -205.08013 564 249480 0 12.177349 -1434257.4 0 -1434257.4 3422196.7 -170.71505 123.8857 83.361402 551.14124 132.87345 18.556826 565 249480 0 -16.909875 -1434257.4 0 -1434257.4 3422233.6 -146.97278 54.226271 42.016889 455.40385 177.38075 189.42192 566 249480 0 -22.728615 -1434257.5 0 -1434257.5 3422240.8 -110.32262 21.940838 20.195935 405.73984 -84.198953 52.18698 567 249480 0 -4.4699821 -1434257.5 0 -1434257.5 3422217.3 10.721597 -17.144797 -6.9867467 302.49294 -26.182312 -141.98534 568 249480 0 4.5905207 -1434257.6 0 -1434257.6 3422205.6 57.968295 -26.730785 -17.465948 251.80031 87.982084 -41.420439 569 249480 0 9.2767246 -1434257.6 0 -1434257.6 3422199.5 84.160968 -28.749842 -27.580952 203.56985 -14.485882 32.771419 570 249480 0 -8.0235238 -1434257.6 0 -1434257.6 3422221.3 21.908534 -9.1039275 -36.875178 122.07068 -20.387014 -20.431004 571 249480 0 -5.8612599 -1434257.6 0 -1434257.6 3422218.5 19.244124 -5.6984815 -31.129422 117.42701 12.745954 1.4142331 572 249480 0 18.407026 -1434257.6 0 -1434257.6 3422187.4 3.9550599 22.912394 28.353623 81.786375 -21.231568 32.484671 573 249480 0 22.600667 -1434257.6 0 -1434257.6 3422181.8 -19.759565 28.896721 58.664844 44.026645 19.949553 14.452164 574 249480 0 16.889043 -1434257.6 0 -1434257.6 3422189.1 -26.175548 22.700789 54.141889 33.360877 1.3598886 -6.2033132 575 249480 0 -15.52453 -1434257.6 0 -1434257.6 3422230.4 -23.400263 -14.998674 -8.1746529 19.953708 -6.6384623 14.353738 576 249480 0 -17.056057 -1434257.6 0 -1434257.6 3422232.4 -13.054959 -18.172299 -19.940911 15.074014 1.9873028 7.855978 577 249480 0 -8.7961565 -1434257.6 0 -1434257.6 3422221.8 -5.4468689 -9.6521904 -11.28941 14.721996 -4.1667822 -1.888696 578 249480 0 -3.7118104 -1434257.6 0 -1434257.6 3422215.4 -0.9469311 -4.3614424 -5.8270577 14.337384 0.92166939 -1.1630597 579 249480 0 1.8984317 -1434257.6 0 -1434257.6 3422208.2 3.4847681 1.6742648 0.53626227 13.178988 -2.2784737 0.91766946 580 249480 0 4.1383851 -1434257.6 0 -1434257.6 3422205.3 4.7530898 4.2301584 3.4319071 11.984836 1.3695962 2.4987658 581 249480 0 3.1680266 -1434257.6 0 -1434257.6 3422206.6 2.4598269 3.6512238 3.393029 9.5164209 -0.73719907 -2.4567466 582 249480 0 -0.94764756 -1434257.6 0 -1434257.6 3422211.8 -2.1036717 -0.42927038 -0.31000058 6.8497284 2.5368489 0.83000067 583 249480 0 -4.0642179 -1434257.6 0 -1434257.6 3422215.8 -5.2050679 -3.6627903 -3.3247957 4.1132228 -1.3850988 0.89688475 584 249480 0 -4.0642179 -1434257.6 0 -1434257.6 3422215.8 -5.2050679 -3.6627903 -3.3247957 4.1132228 -1.3850988 0.89688475 Loop time of 48.4244 on 4 procs for 26 steps with 249480 atoms 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1434256.75700607 -1434257.62327897 -1434257.62327897 Force two-norm initial, final = 3250.0465 22.996383 Force max component initial, final = 2350.0646 14.826342 Final line search alpha, max atom move = 1.7900407e-11 2.6539756e-10 Iterations, force evaluations = 26 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.874 | 47.084 | 47.246 | 2.3 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18437 | 0.34536 | 0.55536 | 26.4 | 0.71 Output | 0.013564 | 0.013709 | 0.014131 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9809 | | | 2.03 Nlocal: 62370 ave 62788 max 61974 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 47938 ave 48517 max 47362 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 7.7109e+06 ave 7.7713e+06 max 7.63521e+06 min Histogram: 1 0 0 0 1 0 0 1 0 1 Total # of neighbors = 30843604 Ave neighs/atom = 123.63157 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:17:57