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 (176.85826 263.2717 53.738554) with tilt (0 -0.40897126 0) 1 by 2 by 1 MPI processor grid reading atoms ... 182400 atoms reading velocities ... 182400 velocities read_data CPU = 0.652 seconds Changing box ... triclinic box = (0 0 0) to (176.85826 263.2717 53.738554) with tilt (0 -0.40897126 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 = 38 57 12 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) = 112.7 | 112.7 | 112.7 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 182400 0 210.87898 -1048546.1 0 -1048546.1 2502162.5 880.95377 350.97698 -599.29382 368.61873 -9.1935697 1.263938 1 182400 0 203.93669 -1048548.1 0 -1048548.1 2502162.5 872.40775 337.0716 -597.66929 371.30332 -10.009842 1.4033887 2 182400 0 188.71617 -1048550.8 0 -1048550.8 2502162.5 866.54458 309.20938 -609.60543 393.28231 -11.751237 2.1242881 3 182400 0 186.11959 -1048551.9 0 -1048551.9 2502162.5 859.94055 299.87412 -601.4559 396.49184 -11.513516 2.6237822 4 182400 0 185.92872 -1048552.9 0 -1048552.9 2502162.5 854.59754 296.38625 -593.19763 395.46299 -11.216046 3.2238028 5 182400 0 186.62376 -1048553.3 0 -1048553.3 2502162.5 850.16012 293.06646 -583.35532 395.03461 -10.678005 3.2145721 6 182400 0 182.97081 -1048554 0 -1048554 2502162.5 847.30662 288.5646 -586.9588 400.25255 -9.4670272 2.6837777 7 182400 0 180.23266 -1048554.5 0 -1048554.5 2502162.5 845.64228 284.9604 -589.90469 405.23154 -8.3308545 2.1219974 8 182400 0 179.79846 -1048554.9 0 -1048554.9 2502162.5 841.58691 280.68759 -582.87911 407.67462 -6.9781837 1.1202128 9 182400 0 176.76165 -1048555.4 0 -1048555.4 2502162.5 838.38547 275.60785 -583.70837 414.94905 -3.5854561 -0.82315701 10 182400 0 174.66429 -1048555.9 0 -1048555.9 2502162.5 833.83957 268.63251 -578.4792 421.63159 0.52880078 -3.0600952 11 182400 0 174.63845 -1048556.1 0 -1048556.1 2502162.5 832.27936 267.27039 -575.63441 421.47658 0.84924506 -3.2060983 12 182400 0 174.03033 -1048556.2 0 -1048556.2 2502162.5 832.17035 267.51661 -577.59596 422.03008 1.6779515 -3.2645653 13 182400 0 174.16741 -1048556.4 0 -1048556.4 2502162.5 831.54943 267.76047 -576.80767 421.36713 3.1812014 -3.3076632 14 182400 0 173.67405 -1048556.6 0 -1048556.6 2502162.5 830.90212 268.45665 -578.33661 421.06977 5.6887787 -3.4779218 15 182400 0 173.51116 -1048556.8 0 -1048556.8 2502162.5 829.5338 267.36694 -576.36725 421.16794 7.7775482 -3.6284951 16 182400 0 172.51859 -1048557.1 0 -1048557.1 2502162.5 828.54786 266.41764 -577.40974 423.13087 11.752791 -4.0858284 17 182400 0 171.0042 -1048557.4 0 -1048557.4 2502162.5 826.89823 264.17136 -578.05698 425.42106 16.476272 -4.5070576 18 182400 0 170.24236 -1048557.6 0 -1048557.6 2502162.5 825.84937 262.73104 -577.85333 425.92022 17.372164 -4.6858176 19 182400 0 169.97701 -1048557.7 0 -1048557.7 2502162.5 825.37684 262.49097 -577.93678 426.00136 17.595753 -5.0255333 20 182400 0 170.16637 -1048557.8 0 -1048557.8 2502162.5 824.83636 261.78631 -576.12355 425.6698 18.139464 -5.4418288 21 182400 0 170.18186 -1048557.9 0 -1048557.9 2502162.5 824.45719 261.21273 -575.12434 426.09081 19.099376 -6.6479754 22 182400 0 170.34804 -1048558 0 -1048558 2502162.5 823.62214 259.09934 -571.67737 427.44421 21.295943 -8.9343151 23 182400 0 169.63439 -1048558.3 0 -1048558.3 2502162.5 823.07505 257.40352 -571.57539 429.73065 23.577872 -10.976765 24 182400 0 169.67524 -1048558.4 0 -1048558.4 2502162.5 822.39068 257.01167 -570.37664 430.6798 24.628184 -12.070549 25 182400 0 169.78725 -1048558.5 0 -1048558.5 2502162.5 822.0016 258.65392 -571.29376 431.69394 26.356605 -13.04788 26 182400 0 170.80031 -1048558.6 0 -1048558.6 2502162.5 821.02255 261.71188 -570.33349 432.232 28.207819 -14.435836 27 182400 0 171.62205 -1048558.8 0 -1048558.8 2502162.5 819.68714 262.47955 -567.30054 431.53359 28.294392 -14.927234 28 182400 0 171.9905 -1048559 0 -1048559 2502162.5 819.11576 262.94167 -566.08592 431.52851 28.172591 -14.852794 29 182400 0 171.44307 -1048559.1 0 -1048559.1 2502162.5 818.95671 262.65002 -567.27754 432.41252 27.996234 -14.682191 30 182400 0 171.54676 -1048559.1 0 -1048559.1 2502162.5 818.48905 262.80271 -566.65147 432.79733 27.171565 -14.374827 31 182400 0 171.61515 -1048559.2 0 -1048559.2 2502162.5 817.55366 263.16834 -565.87654 433.76418 24.899007 -13.471101 32 182400 0 171.36152 -1048559.3 0 -1048559.3 2502162.5 817.07704 263.12865 -566.12112 434.15326 24.109196 -13.024279 33 182400 0 171.57194 -1048559.3 0 -1048559.3 2502162.5 816.26661 263.38843 -564.93921 434.26779 23.226315 -12.558768 34 182400 0 171.71816 -1048559.4 0 -1048559.4 2502162.5 815.368 263.80781 -564.02134 434.69698 22.106963 -12.127943 35 182400 0 171.52219 -1048559.5 0 -1048559.5 2502162.5 813.81522 264.82743 -564.07608 436.67101 18.90429 -11.678955 36 182400 0 172.0037 -1048559.6 0 -1048559.6 2502162.5 811.94332 265.31037 -561.24259 440.02103 12.407782 -13.086597 37 182400 0 172.39158 -1048559.7 0 -1048559.7 2502162.5 811.09557 264.61293 -558.53375 441.46009 8.9096653 -14.665919 38 182400 0 172.25451 -1048559.8 0 -1048559.8 2502162.5 810.72253 264.23483 -558.19383 442.03965 7.6881574 -15.206639 39 182400 0 172.07455 -1048559.8 0 -1048559.8 2502162.5 810.17807 264.09135 -558.04579 442.16575 7.2874617 -15.690014 40 182400 0 171.6874 -1048559.9 0 -1048559.9 2502162.5 809.52048 263.76944 -558.22771 442.56349 6.6235849 -16.569034 41 182400 0 171.25517 -1048559.9 0 -1048559.9 2502162.5 808.69498 263.20524 -558.13473 443.1301 5.5746961 -18.301196 42 182400 0 171.10899 -1048560 0 -1048560 2502162.5 808.23915 263.11666 -558.02885 443.25379 5.1198548 -18.801656 43 182400 0 170.71161 -1048560 0 -1048560 2502162.5 807.51468 263.08016 -558.46001 443.64827 4.1036926 -19.664473 44 182400 0 170.2259 -1048560 0 -1048560 2502162.5 806.38104 262.91116 -558.6145 444.26444 2.2996196 -21.289045 45 182400 0 169.5569 -1048560.1 0 -1048560.1 2502162.5 805.09515 262.43187 -558.85634 445.26496 -0.60905423 -23.997963 46 182400 0 167.30734 -1048560.2 0 -1048560.2 2502162.5 802.71467 259.87407 -560.66671 448.31781 -10.577883 -33.656183 47 182400 0 164.61122 -1048560.4 0 -1048560.4 2502162.5 798.34429 254.20495 -558.71559 453.34842 -28.806215 -51.727009 48 182400 0 162.9332 -1048560.6 0 -1048560.6 2502162.5 795.63552 250.27042 -557.10634 456.84014 -39.735923 -62.032904 49 182400 0 160.26655 -1048560.9 0 -1048560.9 2502162.5 792.14982 247.27952 -558.62968 461.81466 -53.247924 -73.990494 50 182400 0 159.40957 -1048561 0 -1048561 2502162.5 790.21338 245.51786 -557.50254 463.72503 -60.035689 -79.789231 51 182400 0 159.5523 -1048561.1 0 -1048561.1 2502162.5 789.80184 245.0196 -556.16455 463.26074 -60.175793 -79.678161 52 182400 0 159.30843 -1048561.2 0 -1048561.2 2502162.5 789.71156 244.91027 -556.69653 463.26523 -60.494176 -79.65632 53 182400 0 159.30029 -1048561.2 0 -1048561.2 2502162.5 789.62233 244.92104 -556.6425 463.25303 -61.142292 -79.796845 54 182400 0 159.26751 -1048561.2 0 -1048561.2 2502162.5 789.51692 244.70116 -556.41554 463.22305 -62.470164 -80.230688 55 182400 0 159.28661 -1048561.3 0 -1048561.3 2502162.5 789.37861 244.45729 -555.97606 463.3831 -64.729326 -81.129713 56 182400 0 159.21774 -1048561.3 0 -1048561.3 2502162.5 789.32088 243.88896 -555.55663 463.92817 -68.639366 -83.172038 57 182400 0 158.97124 -1048561.3 0 -1048561.3 2502162.5 789.30677 243.09476 -555.48782 464.51666 -71.832218 -85.125486 58 182400 0 158.66132 -1048561.4 0 -1048561.4 2502162.5 789.40957 240.92447 -554.35009 466.47953 -81.378628 -92.17326 59 182400 0 157.91429 -1048561.5 0 -1048561.5 2502162.5 789.47709 237.56409 -553.29832 468.6024 -92.625421 -100.67826 60 182400 0 157.21529 -1048561.5 0 -1048561.5 2502162.5 789.14948 236.31839 -553.822 469.01538 -95.255202 -102.87273 61 182400 0 156.63274 -1048561.6 0 -1048561.6 2502162.5 788.50708 235.43131 -554.04017 469.30721 -97.571787 -105.65214 62 182400 0 156.26278 -1048561.7 0 -1048561.7 2502162.5 788.11908 234.75267 -554.0834 469.27165 -98.683461 -107.09761 63 182400 0 155.34875 -1048561.7 0 -1048561.7 2502162.5 787.55091 234.09262 -555.59727 469.79267 -100.73746 -110.0415 64 182400 0 154.47807 -1048561.8 0 -1048561.8 2502162.5 786.27033 232.63964 -555.47577 470.15061 -103.91563 -114.83034 65 182400 0 153.32485 -1048561.8 0 -1048561.8 2502162.5 785.54692 231.5276 -557.09997 470.92889 -106.79436 -118.88414 66 182400 0 152.44694 -1048561.8 0 -1048561.8 2502162.5 784.78324 229.99622 -557.43863 471.35554 -110.1951 -123.1761 67 182400 0 151.21471 -1048561.9 0 -1048561.9 2502162.5 783.90294 227.72173 -557.98056 471.95329 -114.99008 -128.76011 68 182400 0 150.29451 -1048561.9 0 -1048561.9 2502162.5 783.6304 226.77212 -559.519 472.85433 -117.80458 -131.2716 69 182400 0 149.59776 -1048562 0 -1048562 2502162.5 782.6943 224.61119 -558.51221 473.47578 -122.67185 -135.11785 70 182400 0 148.47031 -1048562.1 0 -1048562.1 2502162.5 781.77144 222.32981 -558.69034 474.47987 -128.26171 -139.20341 71 182400 0 147.22009 -1048562.1 0 -1048562.1 2502162.5 780.82626 220.55015 -559.71613 475.99798 -133.77117 -143.19205 72 182400 0 145.90697 -1048562.2 0 -1048562.2 2502162.5 779.39777 217.95335 -559.63021 477.782 -141.87309 -148.64263 73 182400 0 144.45249 -1048562.3 0 -1048562.3 2502162.5 777.86944 215.04389 -559.55587 479.63536 -150.51753 -154.3121 74 182400 0 143.88717 -1048562.3 0 -1048562.3 2502162.5 777.04916 214.01269 -559.40034 480.46993 -153.69778 -156.50638 75 182400 0 143.72273 -1048562.4 0 -1048562.4 2502162.5 776.41077 213.80405 -559.04664 480.98957 -155.16975 -157.57512 76 182400 0 143.24961 -1048562.4 0 -1048562.4 2502162.5 775.42348 213.66807 -559.34272 482.00236 -157.6916 -159.46191 77 182400 0 142.4325 -1048562.4 0 -1048562.4 2502162.5 773.4145 213.38571 -559.50271 483.7761 -162.66162 -162.84628 78 182400 0 141.80791 -1048562.5 0 -1048562.5 2502162.5 771.66431 212.65026 -558.89085 484.97693 -166.87077 -165.27453 79 182400 0 140.51464 -1048562.5 0 -1048562.5 2502162.5 769.2168 211.51409 -559.18696 487.04944 -173.18831 -168.72703 80 182400 0 139.86947 -1048562.6 0 -1048562.6 2502162.5 768.11538 210.86992 -559.3769 487.84556 -175.71594 -169.94178 81 182400 0 139.30941 -1048562.6 0 -1048562.6 2502162.5 766.84244 209.94695 -558.86116 488.44496 -177.97039 -170.88673 82 182400 0 138.04028 -1048562.7 0 -1048562.7 2502162.5 765.34149 209.05892 -560.27957 489.9097 -180.9102 -171.78245 83 182400 0 135.95456 -1048562.7 0 -1048562.7 2502162.5 762.29534 206.68503 -561.1167 492.29249 -187.42967 -174.00161 84 182400 0 135.38201 -1048562.8 0 -1048562.8 2502162.5 760.65377 205.36967 -559.87742 492.65325 -190.39605 -175.0125 85 182400 0 133.35709 -1048562.9 0 -1048562.9 2502162.5 757.9076 203.22581 -561.06213 494.62706 -196.97096 -177.57655 86 182400 0 130.69162 -1048563 0 -1048563 2502162.5 753.76011 199.02102 -560.70626 498.75607 -209.67639 -184.21692 87 182400 0 128.57873 -1048563.1 0 -1048563.1 2502162.5 750.78003 194.2316 -559.27543 503.16777 -222.69483 -192.7116 88 182400 0 127.3341 -1048563.2 0 -1048563.2 2502162.5 749.53242 192.31296 -559.84307 505.0404 -226.90194 -195.63077 89 182400 0 126.69751 -1048563.3 0 -1048563.3 2502162.5 748.51513 191.56198 -559.98458 506.28063 -229.21582 -197.62574 90 182400 0 126.10682 -1048563.4 0 -1048563.4 2502162.5 747.31875 190.99432 -559.99261 507.47996 -231.66074 -199.71991 91 182400 0 125.37759 -1048563.4 0 -1048563.4 2502162.5 746.28665 190.33801 -560.49189 508.31192 -234.47398 -202.03671 92 182400 0 124.86595 -1048563.5 0 -1048563.5 2502162.5 744.76288 189.29619 -559.46124 508.82754 -238.07173 -205.11491 93 182400 0 123.30819 -1048563.5 0 -1048563.5 2502162.5 742.32505 187.22448 -559.62496 510.70944 -245.49228 -211.07655 94 182400 0 122.09491 -1048563.6 0 -1048563.6 2502162.5 741.03984 185.92439 -560.6795 512.33351 -249.65715 -214.30036 95 182400 0 121.1789 -1048563.6 0 -1048563.6 2502162.5 739.37916 184.37452 -560.21697 513.94932 -253.82503 -217.85612 96 182400 0 120.39917 -1048563.7 0 -1048563.7 2502162.5 738.60252 183.40074 -560.80575 515.05593 -256.50736 -220.02122 97 182400 0 116.93262 -1048563.8 0 -1048563.8 2502162.5 735.15734 178.04511 -562.40459 519.63082 -270.62119 -231.16211 98 182400 0 113.68087 -1048563.9 0 -1048563.9 2502162.5 731.68718 171.84659 -562.49115 524.26739 -285.67235 -243.55362 99 182400 0 112.75324 -1048564 0 -1048564 2502162.5 729.91822 169.76968 -561.42817 525.29048 -289.63307 -246.90268 100 182400 0 111.93245 -1048564.1 0 -1048564.1 2502162.5 728.50442 168.76635 -561.47341 526.42572 -292.74728 -248.99897 101 182400 0 110.80111 -1048564.1 0 -1048564.1 2502162.5 726.7796 167.52025 -561.89652 527.88145 -297.36594 -252.27055 102 182400 0 110.26205 -1048564.2 0 -1048564.2 2502162.5 725.82993 166.94505 -561.98882 528.24009 -299.38179 -253.6559 103 182400 0 109.7295 -1048564.2 0 -1048564.2 2502162.5 725.16658 166.53257 -562.51065 528.7862 -301.739 -255.17459 104 182400 0 109.14672 -1048564.3 0 -1048564.3 2502162.5 724.23425 165.71886 -562.51296 529.57451 -305.17799 -257.5935 105 182400 0 108.85917 -1048564.3 0 -1048564.3 2502162.5 723.72297 164.94331 -562.08877 530.08238 -306.70712 -258.70847 106 182400 0 108.10414 -1048564.4 0 -1048564.4 2502162.5 723.02902 163.69269 -562.40928 531.32522 -309.65903 -260.81362 107 182400 0 106.57121 -1048564.4 0 -1048564.4 2502162.5 721.25401 160.87713 -562.41752 533.96026 -317.05389 -266.38161 108 182400 0 103.695 -1048564.6 0 -1048564.6 2502162.5 716.69738 155.45291 -561.06529 538.05987 -331.14631 -276.92993 109 182400 0 96.936072 -1048564.9 0 -1048564.9 2502162.5 709.07379 144.05311 -562.31868 546.93324 -358.73501 -298.11303 110 182400 0 86.094246 -1048565.2 0 -1048565.2 2502162.5 697.60632 120.47623 -559.79982 566.40816 -408.25417 -341.15336 111 182400 0 81.063284 -1048565.5 0 -1048565.5 2502162.5 690.96592 109.33679 -557.11286 575.93064 -426.92433 -360.28346 112 182400 0 77.793593 -1048566.2 0 -1048566.2 2502162.5 686.13496 106.55734 -559.31151 579.00823 -426.48314 -359.34839 113 182400 0 77.088424 -1048566.3 0 -1048566.3 2502162.5 684.73871 106.45676 -559.93019 579.64442 -426.39755 -359.66277 114 182400 0 76.664531 -1048566.4 0 -1048566.4 2502162.5 682.27979 107.16044 -559.44664 579.51046 -425.97945 -360.13719 115 182400 0 75.91374 -1048566.4 0 -1048566.4 2502162.5 679.6133 108.02341 -559.89548 580.20241 -424.87637 -360.17959 116 182400 0 74.634574 -1048566.5 0 -1048566.5 2502162.5 677.45027 107.78724 -561.33379 582.57835 -423.84433 -360.58233 117 182400 0 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998.43215 -382.53244 -683.40356 611 182400 0 -154.34995 -1048576.8 0 -1048576.8 2502162.5 538.17676 -495.66677 -505.55985 998.43314 -382.53235 -683.41233 612 182400 0 -154.35078 -1048576.8 0 -1048576.8 2502162.5 538.17655 -495.66985 -505.55904 998.43526 -382.53362 -683.43156 613 182400 0 -154.35167 -1048576.8 0 -1048576.8 2502162.5 538.17664 -495.67144 -505.5602 998.43651 -382.53454 -683.44261 614 182400 0 -154.35201 -1048576.8 0 -1048576.8 2502162.5 538.17668 -495.67237 -505.56035 998.43718 -382.53515 -683.44778 615 182400 0 -154.35208 -1048576.8 0 -1048576.8 2502162.5 538.17658 -495.67259 -505.56023 998.43724 -382.53543 -683.44869 616 182400 0 -154.35261 -1048576.8 0 -1048576.8 2502162.5 538.17606 -495.67332 -505.56057 998.43726 -382.53702 -683.45218 617 182400 0 -154.35451 -1048576.8 0 -1048576.8 2502162.5 538.17574 -495.67572 -505.56355 998.43843 -382.54166 -683.46569 618 182400 0 -154.35597 -1048576.8 0 -1048576.8 2502162.5 538.17523 -495.67792 -505.56521 998.43922 -382.54582 -683.47729 619 182400 0 -154.35637 -1048576.8 0 -1048576.8 2502162.5 538.17475 -495.67902 -505.56485 998.43931 -382.5478 -683.48229 620 182400 0 -154.35634 -1048576.8 0 -1048576.8 2502162.5 538.17467 -495.67951 -505.56418 998.43942 -382.54853 -683.48481 621 182400 0 -154.35648 -1048576.8 0 -1048576.8 2502162.5 538.17497 -495.68028 -505.56414 998.44005 -382.54936 -683.48986 622 182400 0 -154.35663 -1048576.8 0 -1048576.8 2502162.5 538.17489 -495.68089 -505.56388 998.44026 -382.55008 -683.49321 623 182400 0 -154.35693 -1048576.8 0 -1048576.8 2502162.5 538.1748 -495.68146 -505.56414 998.44057 -382.55056 -683.49672 624 182400 0 -154.35734 -1048576.8 0 -1048576.8 2502162.5 538.17469 -495.68212 -505.5646 998.44088 -382.55121 -683.50092 625 182400 0 -154.36153 -1048576.8 0 -1048576.8 2502162.5 538.17353 -495.68979 -505.56832 998.44472 -382.55815 -683.54764 626 182400 0 -154.37379 -1048576.8 0 -1048576.8 2502162.5 538.17041 -495.71243 -505.57935 998.45593 -382.57942 -683.68615 627 182400 0 -154.3754 -1048576.8 0 -1048576.8 2502162.5 538.17032 -495.71591 -505.58059 998.45749 -382.5835 -683.70676 628 182400 0 -154.37719 -1048576.8 0 -1048576.8 2502162.5 538.17072 -495.72124 -505.58104 998.45992 -382.59049 -683.73595 629 182400 0 -154.37845 -1048576.8 0 -1048576.8 2502162.5 538.17082 -495.72469 -505.58147 998.46132 -382.59617 -683.75402 630 182400 0 -154.38244 -1048576.8 0 -1048576.8 2502162.5 538.1704 -495.73404 -505.58368 998.46473 -382.61214 -683.80136 631 182400 0 -154.38347 -1048576.8 0 -1048576.8 2502162.5 538.17009 -495.73574 -505.58478 998.46531 -382.61501 -683.8097 632 182400 0 -154.38443 -1048576.8 0 -1048576.8 2502162.5 538.16931 -495.73557 -505.58702 998.46526 -382.61499 -683.80875 633 182400 0 -154.38443 -1048576.8 0 -1048576.8 2502162.5 538.16931 -495.73557 -505.58702 998.46526 -382.61499 -683.80875 Loop time of 1768 on 2 procs for 633 steps with 182400 atoms 99.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1048546.13096367 -1048576.81773151 -1048576.81773151 Force two-norm initial, final = 9.5778785 0.0041410415 Force max component initial, final = 0.77527855 6.45274e-05 Final line search alpha, max atom move = 0.00048828125 3.1507519e-08 Iterations, force evaluations = 633 2593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1748.8 | 1754.7 | 1760.5 | 13.9 | 99.25 Neigh | 0.34167 | 0.34177 | 0.34187 | 0.0 | 0.02 Comm | 2.6838 | 8.5648 | 14.446 | 201.0 | 0.48 Output | 0.5031 | 0.51218 | 0.52126 | 1.3 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.895 | | | 0.22 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 65181.5 ave 65197 max 65166 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.12632e+07 ave 1.12782e+07 max 1.12481e+07 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 22526360 Ave neighs/atom = 123.49978 Neighbor list builds = 1 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 633 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) = 112.7 | 112.9 | 113.1 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 633 182400 0 -154.38443 -1048576.8 0 -1048576.8 2502162.5 538.16931 -495.73557 -505.58702 998.46526 -382.61499 -683.80875 634 182400 0 -99.622023 -1048577.1 0 -1048577.1 2502111 489.00903 -382.03058 -405.84453 985.17594 316.36214 18.966163 635 182400 0 27.758425 -1048577.2 0 -1048577.2 2501992.3 351.20458 -98.47957 -169.44973 946.15502 123.92517 485.46168 636 182400 0 50.62413 -1048577.4 0 -1048577.4 2501970.8 265.60891 -14.370138 -99.366381 921.06165 -189.90011 179.67499 637 182400 0 34.513509 -1048577.5 0 -1048577.5 2501985.8 181.60528 2.1229252 -80.187672 888.90662 38.894737 0.30763392 638 182400 0 -10.177037 -1048577.5 0 -1048577.5 2502027.3 68.628499 -15.70486 -83.45475 812.74132 -87.247941 -100.50662 639 182400 0 -25.055397 -1048577.6 0 -1048577.6 2502041 6.1988017 -15.357294 -66.0077 731.65491 158.33949 88.14126 640 182400 0 -28.786212 -1048577.7 0 -1048577.7 2502044.2 -33.277812 -8.5770521 -44.503772 649.27066 121.92471 116.30363 641 182400 0 -19.1465 -1048577.7 0 -1048577.7 2502035.2 -17.069591 -2.3198249 -38.050083 632.67565 -70.436185 -17.423622 642 182400 0 22.597074 -1048577.8 0 -1048577.8 2501996.1 50.817267 22.836543 -5.8625882 540.18817 -42.84841 -116.14697 643 182400 0 17.111416 -1048577.8 0 -1048577.8 2502001.1 46.754335 15.97579 -11.395878 517.14829 50.700339 -5.3509254 644 182400 0 -17.036743 -1048577.8 0 -1048577.8 2502032.7 14.246023 -19.327827 -46.028423 427.45754 -159.63444 67.276165 645 182400 0 -42.216001 -1048577.9 0 -1048577.9 2502055.9 -12.071282 -45.211796 -69.364925 338.24099 -151.01944 140.2541 646 182400 0 -32.721086 -1048577.9 0 -1048577.9 2502047.1 -5.3716768 -35.35623 -57.435352 324.68472 3.5484922 106.28311 647 182400 0 -13.932084 -1048577.9 0 -1048577.9 2502029.5 10.754048 -15.851996 -36.698303 312.07011 -35.783237 -33.281883 648 182400 0 4.8709315 -1048577.9 0 -1048577.9 2502011.9 25.105851 3.8813638 -14.37442 290.68839 51.621201 -32.075148 649 182400 0 47.115101 -1048577.9 0 -1048577.9 2501972.3 54.269685 49.118419 37.957197 203.986 -4.7724383 -8.2303284 650 182400 0 -16.422593 -1048577.9 0 -1048577.9 2502031.5 -7.8386906 -15.737799 -25.691288 181.23236 27.153795 24.674808 651 182400 0 -42.12094 -1048577.9 0 -1048577.9 2502055.4 -32.035805 -42.459096 -51.867918 158.88134 -41.446113 -15.276716 652 182400 0 -77.287341 -1048578 0 -1048578 2502087.9 -64.586935 -80.851096 -86.423992 69.528318 -51.297184 -51.401167 653 182400 0 -64.26553 -1048578 0 -1048578 2502075.7 -52.435136 -67.814207 -72.547248 58.394593 0.53931747 -17.488077 654 182400 0 -19.699407 -1048578 0 -1048578 2502034.1 -10.492646 -22.066924 -26.538651 55.752853 5.1148866 9.4158584 655 182400 0 -5.5495978 -1048578 0 -1048578 2502020.9 1.8840325 -7.1458604 -11.386966 53.382587 -11.746263 -7.1834666 656 182400 0 14.346853 -1048578 0 -1048578 2502002.4 18.338537 14.100968 10.601052 48.462368 -1.2788522 -9.9699239 657 182400 0 8.7711434 -1048578 0 -1048578 2502007.6 11.913822 8.7641567 5.6354512 45.75461 6.0172117 3.2397509 658 182400 0 -4.3181571 -1048578 0 -1048578 2502019.8 -2.0468871 -4.1416339 -6.7659504 40.345097 -14.534277 0.055756664 659 182400 0 -24.700611 -1048578 0 -1048578 2502038.7 -24.180579 -24.249561 -25.671694 29.496009 -18.913165 2.7938822 660 182400 0 -24.204219 -1048578 0 -1048578 2502038.2 -24.462183 -23.713349 -24.437124 24.045862 8.2138523 9.5116312 661 182400 0 -10.255682 -1048578 0 -1048578 2502025.2 -10.672368 -9.8661338 -10.228543 18.593985 8.5203299 -2.03528 662 182400 0 -7.1660307 -1048578 0 -1048578 2502022.3 -7.3387478 -6.8350042 -7.32434 18.141468 -1.9335808 -3.5182386 663 182400 0 0.74524276 -1048578 0 -1048578 2502015 1.0690883 0.90545896 0.26118105 16.625262 0.31306172 4.1823146 664 182400 0 7.5265803 -1048578 0 -1048578 2502008.6 8.5931533 7.4297677 6.5568197 13.728901 -1.4925084 0.30630995 665 182400 0 2.8536156 -1048578 0 -1048578 2502013 4.1180902 2.6585791 1.7841775 10.903709 4.4357049 -0.83369639 666 182400 0 -2.5899842 -1048578 0 -1048578 2502018 -1.2539979 -2.8226365 -3.6933182 8.1064795 0.1153287 -3.3916452 667 182400 0 -2.23432 -1048578 0 -1048578 2502017.7 -1.1941217 -2.3890343 -3.119804 6.7402068 -0.27610946 1.9044326 668 182400 0 -2.23432 -1048578 0 -1048578 2502017.7 -1.1941217 -2.3890343 -3.119804 6.7402068 -0.27610946 1.9044326 Loop time of 94.1005 on 2 procs for 35 steps with 182400 atoms 99.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1048576.81773152 -1048577.96362597 -1048577.96362597 Force two-norm initial, final = 4893.7634 13.83779 Force max component initial, final = 3514.6266 9.7899723 Final line search alpha, max atom move = 3.5904028e-11 3.5149944e-10 Iterations, force evaluations = 35 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.33 | 92.585 | 92.841 | 2.7 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15469 | 0.41257 | 0.67045 | 40.1 | 0.44 Output | 0.025152 | 0.025661 | 0.026169 | 0.3 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.077 | | | 1.14 Nlocal: 91200 ave 91320 max 91080 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 65243.5 ave 65313 max 65174 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.12649e+07 ave 1.13001e+07 max 1.12298e+07 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 22529880 Ave neighs/atom = 123.51908 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:31:05