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 Reading data file ... triclinic box = (0 0 0) to (163.13045 244.26312 49.858197) with tilt (0 -0.42408025 0) 1 by 2 by 1 MPI processor grid reading atoms ... 132192 atoms reading velocities ... 132192 velocities read_data CPU = 0.433 seconds Changing box ... triclinic box = (0 0 0) to (163.13045 244.26312 49.858197) with tilt (0 -0.42408025 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/MO_534993486058_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 51 76 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 45.57 | 45.57 | 45.57 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 132192 0 470.23138 -762617.83 0 -762617.83 1986687.2 731.62939 383.58918 295.47558 259.3013 -4.7033107 7.4385664 1 132192 0 459.23983 -762621.41 0 -762621.41 1986687.2 736.93633 372.41955 268.36359 279.04661 0.37258042 9.7839303 2 132192 0 459.12699 -762623.02 0 -762623.02 1986687.2 739.67526 377.7551 259.9506 280.9076 3.9178588 10.076396 3 132192 0 456.71366 -762623.7 0 -762623.7 1986687.2 734.84511 375.54027 259.7556 277.54748 3.4373861 11.501426 4 132192 0 454.7167 -762624.06 0 -762624.06 1986687.2 732.71878 372.00137 259.42994 276.46064 3.1226928 12.173713 5 132192 0 453.51615 -762624.3 0 -762624.3 1986687.2 729.53198 370.07892 260.93757 273.52094 2.588427 13.489913 6 132192 0 452.20563 -762624.48 0 -762624.48 1986687.2 727.85486 368.07238 260.68964 271.95757 2.5655438 14.069573 7 132192 0 451.54286 -762624.64 0 -762624.64 1986687.2 728.30966 367.36039 258.95854 273.03651 2.9725865 13.736604 8 132192 0 451.42555 -762624.77 0 -762624.77 1986687.2 729.25185 367.82559 257.19922 274.02583 3.4272167 13.503077 9 132192 0 451.16834 -762624.84 0 -762624.84 1986687.2 729.2785 367.66347 256.56304 274.16702 3.7651897 13.29642 10 132192 0 449.61914 -762625.06 0 -762625.06 1986687.2 727.08739 365.46063 256.30939 272.77946 3.4895094 13.913042 11 132192 0 448.31335 -762625.2 0 -762625.2 1986687.2 725.60351 363.63497 255.70156 272.23313 3.7582461 14.039964 12 132192 0 446.86743 -762625.34 0 -762625.34 1986687.2 723.92273 361.78925 254.89032 271.55234 3.8975915 14.265685 13 132192 0 445.63297 -762625.45 0 -762625.45 1986687.2 722.5227 360.56165 253.81455 271.08141 4.2160342 14.191976 14 132192 0 443.3071 -762625.58 0 -762625.58 1986687.2 719.95537 358.34442 251.62151 270.18368 4.0264074 14.654157 15 132192 0 442.18984 -762625.61 0 -762625.61 1986687.2 718.514 357.30064 250.75489 269.44682 4.0785502 14.74861 16 132192 0 442.02387 -762625.68 0 -762625.68 1986687.2 718.06076 357.05058 250.96027 269.25242 4.349586 14.516643 17 132192 0 442.05453 -762625.71 0 -762625.71 1986687.2 718.15595 357.04269 250.96495 269.53482 4.2934998 14.526964 18 132192 0 442.06333 -762625.73 0 -762625.73 1986687.2 718.3492 357.01691 250.82386 269.98181 4.1857004 14.570048 19 132192 0 442.07117 -762625.78 0 -762625.78 1986687.2 717.95773 356.97165 251.28412 270.01355 4.0528279 14.470566 20 132192 0 441.98026 -762625.81 0 -762625.81 1986687.2 717.65667 356.9395 251.34461 269.93093 4.090744 14.386404 21 132192 0 441.90081 -762625.82 0 -762625.82 1986687.2 717.95075 356.94576 250.80593 270.44064 4.1320527 14.334986 22 132192 0 441.58794 -762625.86 0 -762625.86 1986687.2 717.74955 356.86696 250.1473 270.73343 4.0508692 14.272507 23 132192 0 441.0982 -762625.91 0 -762625.91 1986687.2 716.92475 356.52649 249.84336 270.59363 4.0812642 14.158037 24 132192 0 440.41559 -762625.95 0 -762625.95 1986687.2 716.02801 355.83173 249.38702 270.62968 3.7399897 14.249309 25 132192 0 439.9749 -762626.01 0 -762626.01 1986687.2 716.03142 355.35173 248.54154 271.34343 3.7278687 14.147629 26 132192 0 439.88053 -762626.04 0 -762626.04 1986687.2 715.94045 355.36811 248.33303 271.53608 3.8827898 14.046078 27 132192 0 439.71255 -762626.07 0 -762626.07 1986687.2 715.69947 355.16155 248.27664 271.49406 3.8576437 14.068178 28 132192 0 439.22745 -762626.11 0 -762626.11 1986687.2 715.04801 354.36726 248.26707 271.09551 4.0087674 14.027133 29 132192 0 438.62642 -762626.15 0 -762626.15 1986687.2 714.23021 353.51748 248.13158 270.63284 3.925186 14.278796 30 132192 0 438.09959 -762626.19 0 -762626.19 1986687.2 713.81229 352.8283 247.65817 270.36235 4.0075004 14.269332 31 132192 0 437.48175 -762626.22 0 -762626.22 1986687.2 713.2458 352.28864 246.91082 270.13057 4.0042712 14.459429 32 132192 0 436.82903 -762626.24 0 -762626.24 1986687.2 712.6676 351.7241 246.09539 269.81759 4.1941723 14.467079 33 132192 0 436.3527 -762626.24 0 -762626.24 1986687.2 712.26284 351.28422 245.51104 269.6064 4.2489911 14.494909 34 132192 0 436.321 -762626.26 0 -762626.26 1986687.2 712.18806 351.24742 245.52754 269.65485 4.170235 14.547284 35 132192 0 436.36847 -762626.27 0 -762626.27 1986687.2 712.12665 351.21055 245.76821 269.7037 4.2029912 14.48382 36 132192 0 436.40466 -762626.28 0 -762626.28 1986687.2 712.0353 351.17737 246.00131 269.72321 4.1375158 14.495352 37 132192 0 436.38543 -762626.28 0 -762626.28 1986687.2 711.97752 351.1897 245.98906 269.70768 4.1526842 14.474018 38 132192 0 436.36845 -762626.29 0 -762626.29 1986687.2 712.00388 351.20847 245.89301 269.78702 4.1803635 14.400905 39 132192 0 436.28276 -762626.31 0 -762626.31 1986687.2 712.00349 351.28672 245.55806 270.1258 3.9955518 14.438411 40 132192 0 436.22287 -762626.32 0 -762626.32 1986687.2 711.91092 351.33969 245.418 270.27977 3.9616532 14.374082 41 132192 0 436.20423 -762626.32 0 -762626.32 1986687.2 711.82212 351.27755 245.51303 270.20297 4.023815 14.307432 42 132192 0 436.19175 -762626.33 0 -762626.33 1986687.2 711.75469 351.21784 245.60272 270.17384 4.0085548 14.357865 43 132192 0 436.17053 -762626.33 0 -762626.33 1986687.2 711.7118 351.13121 245.66857 270.14361 4.064968 14.338333 44 132192 0 436.13013 -762626.34 0 -762626.34 1986687.2 711.7076 351.0789 245.6039 270.14417 4.0743483 14.319352 45 132192 0 436.03125 -762626.34 0 -762626.34 1986687.2 711.64563 350.97052 245.47761 270.12164 4.0215456 14.388748 46 132192 0 435.78131 -762626.35 0 -762626.35 1986687.2 711.42151 350.67419 245.24821 269.92819 4.0969686 14.395932 47 132192 0 435.32873 -762626.36 0 -762626.36 1986687.2 711.06211 350.14804 244.77603 269.64013 4.1005267 14.46758 48 132192 0 434.68823 -762626.39 0 -762626.39 1986687.2 710.67639 349.47863 243.90967 269.64958 4.2021048 14.564747 49 132192 0 434.38433 -762626.4 0 -762626.4 1986687.2 710.31511 348.97047 243.86739 269.42886 4.2808648 14.537897 50 132192 0 434.11368 -762626.42 0 -762626.42 1986687.2 709.91683 348.563 243.8612 269.27196 4.243508 14.604861 51 132192 0 434.07215 -762626.43 0 -762626.43 1986687.2 709.86592 348.62446 243.72606 269.40789 4.2191026 14.630255 52 132192 0 434.08778 -762626.44 0 -762626.44 1986687.2 709.94918 348.74774 243.56642 269.586 4.2790816 14.494199 53 132192 0 434.00599 -762626.46 0 -762626.46 1986687.2 709.8788 348.70121 243.43794 269.71113 4.1658933 14.481013 54 132192 0 433.92072 -762626.48 0 -762626.48 1986687.2 709.55333 348.7558 243.45303 269.76862 4.0630116 14.466287 55 132192 0 433.92667 -762626.49 0 -762626.49 1986687.2 709.53381 348.82227 243.42393 269.85701 4.0440678 14.383879 56 132192 0 433.97215 -762626.49 0 -762626.49 1986687.2 709.68507 348.90498 243.3264 270.07284 4.0421242 14.392352 57 132192 0 433.98052 -762626.49 0 -762626.49 1986687.2 709.71599 348.90151 243.32405 270.13483 4.0863531 14.367431 58 132192 0 433.92943 -762626.5 0 -762626.5 1986687.2 709.60068 348.80822 243.37939 270.02734 4.0772906 14.371064 59 132192 0 433.83036 -762626.5 0 -762626.5 1986687.2 709.47548 348.66955 243.34604 269.90657 4.0534416 14.429981 60 132192 0 433.67764 -762626.5 0 -762626.5 1986687.2 709.39614 348.45365 243.18314 269.80956 4.0735922 14.435217 61 132192 0 433.57218 -762626.51 0 -762626.51 1986687.2 709.38503 348.3426 242.98891 269.8442 4.0820655 14.45663 62 132192 0 433.43667 -762626.52 0 -762626.52 1986687.2 709.30876 348.1899 242.81133 269.85382 4.1805238 14.431301 63 132192 0 433.28123 -762626.53 0 -762626.53 1986687.2 709.15394 347.95767 242.73208 269.797 4.1218247 14.471831 64 132192 0 433.14703 -762626.54 0 -762626.54 1986687.2 708.92192 347.80492 242.71424 269.69437 4.1329761 14.495444 65 132192 0 432.51308 -762626.57 0 -762626.57 1986687.2 708.30689 347.16901 242.06334 269.7161 4.0100947 14.548461 66 132192 0 431.20677 -762626.61 0 -762626.61 1986687.2 707.27464 345.9477 240.39798 269.99888 4.0549275 14.462992 67 132192 0 429.33287 -762626.71 0 -762626.71 1986687.2 705.44961 344.23487 238.31411 270.09712 4.1751861 14.327237 68 132192 0 428.54745 -762626.77 0 -762626.77 1986687.2 704.46706 343.51891 237.65637 269.898 4.0581878 14.323437 69 132192 0 428.34268 -762626.79 0 -762626.79 1986687.2 704.28529 343.33612 237.40662 269.92988 4.0929575 14.318343 70 132192 0 428.18306 -762626.8 0 -762626.8 1986687.2 704.22346 343.1065 237.21923 269.94315 3.9677962 14.442841 71 132192 0 428.01563 -762626.81 0 -762626.81 1986687.2 704.09739 342.84912 237.10038 269.82146 3.9773573 14.483829 72 132192 0 428.0166 -762626.82 0 -762626.82 1986687.2 704.03882 342.83744 237.17354 269.71423 4.0863022 14.422067 73 132192 0 428.01531 -762626.82 0 -762626.82 1986687.2 704.05787 342.80762 237.18043 269.67405 4.1045817 14.42942 74 132192 0 427.99849 -762626.82 0 -762626.82 1986687.2 704.12039 342.77334 237.10174 269.73865 4.0654389 14.46407 75 132192 0 427.97008 -762626.83 0 -762626.83 1986687.2 704.15862 342.71278 237.03883 269.74662 4.0807873 14.47759 76 132192 0 427.9376 -762626.83 0 -762626.83 1986687.2 704.07346 342.64759 237.09175 269.61737 4.0953466 14.493378 77 132192 0 427.8932 -762626.83 0 -762626.83 1986687.2 704.11051 342.53936 237.02972 269.59182 4.1311889 14.499342 78 132192 0 427.86019 -762626.83 0 -762626.83 1986687.2 704.15506 342.48888 236.93664 269.63855 4.1202776 14.527001 79 132192 0 427.83279 -762626.84 0 -762626.84 1986687.2 704.10704 342.4495 236.94185 269.58549 4.1307248 14.523725 80 132192 0 427.6907 -762626.84 0 -762626.84 1986687.2 703.94158 342.21875 236.91176 269.39596 4.0649092 14.593489 81 132192 0 427.52695 -762626.85 0 -762626.85 1986687.2 703.8441 341.95499 236.78175 269.21602 4.0643015 14.62947 82 132192 0 427.44043 -762626.86 0 -762626.86 1986687.2 703.96018 341.87092 236.49019 269.35553 4.1923532 14.559001 83 132192 0 427.43118 -762626.88 0 -762626.88 1986687.2 704.11279 341.90708 236.27367 269.5748 4.1722997 14.569554 84 132192 0 427.43645 -762626.88 0 -762626.88 1986687.2 704.03598 341.90791 236.36546 269.55824 4.1477016 14.566245 85 132192 0 427.47944 -762626.89 0 -762626.89 1986687.2 703.95878 341.95947 236.52008 269.55319 4.1805519 14.505225 86 132192 0 427.50311 -762626.9 0 -762626.9 1986687.2 703.95876 342.02072 236.52985 269.65233 4.1291079 14.51202 87 132192 0 427.48221 -762626.9 0 -762626.9 1986687.2 703.98038 342.05952 236.40672 269.77442 4.1028136 14.504517 88 132192 0 427.45923 -762626.9 0 -762626.9 1986687.2 703.95051 342.07226 236.3549 269.79707 4.1096912 14.477263 89 132192 0 427.43835 -762626.9 0 -762626.9 1986687.2 703.88428 342.0266 236.40416 269.71938 4.1075196 14.483855 90 132192 0 427.42006 -762626.91 0 -762626.91 1986687.2 703.84694 341.99381 236.41943 269.69097 4.0956522 14.495229 91 132192 0 427.41271 -762626.91 0 -762626.91 1986687.2 703.83864 342.00517 236.39434 269.70918 4.1192249 14.459159 92 132192 0 427.37693 -762626.91 0 -762626.91 1986687.2 703.85774 342.01205 236.26101 269.82231 4.102103 14.459758 93 132192 0 427.31172 -762626.92 0 -762626.92 1986687.2 703.81654 341.91738 236.20124 269.83698 4.0912025 14.485216 94 132192 0 427.27466 -762626.92 0 -762626.92 1986687.2 703.73654 341.85443 236.23301 269.76299 4.1058703 14.467322 95 132192 0 427.22717 -762626.92 0 -762626.92 1986687.2 703.64031 341.80385 236.23734 269.70729 4.0800192 14.487623 96 132192 0 427.18298 -762626.92 0 -762626.92 1986687.2 703.58257 341.75707 236.20929 269.68218 4.0865702 14.484472 97 132192 0 427.18547 -762626.92 0 -762626.92 1986687.2 703.6259 341.75609 236.17443 269.71633 4.0992621 14.475139 98 132192 0 427.18419 -762626.92 0 -762626.92 1986687.2 703.65675 341.7583 236.13751 269.74541 4.0879928 14.489637 99 132192 0 427.17414 -762626.92 0 -762626.92 1986687.2 703.63878 341.75007 236.13356 269.72228 4.1124722 14.476387 100 132192 0 427.09791 -762626.93 0 -762626.93 1986687.2 703.56784 341.651 236.07488 269.67948 4.0911478 14.500559 101 132192 0 426.87719 -762626.93 0 -762626.93 1986687.2 703.38079 341.39931 235.85148 269.61891 4.1728087 14.487093 102 132192 0 426.72738 -762626.94 0 -762626.94 1986687.2 703.25718 341.2299 235.69505 269.57544 4.1790297 14.50186 103 132192 0 426.71346 -762626.94 0 -762626.94 1986687.2 703.24045 341.21394 235.68598 269.5673 4.1331694 14.522548 104 132192 0 426.69947 -762626.94 0 -762626.94 1986687.2 703.20556 341.21969 235.67317 269.53663 4.1157649 14.511853 105 132192 0 426.6861 -762626.94 0 -762626.94 1986687.2 703.21653 341.23354 235.60823 269.58214 4.1287979 14.516572 106 132192 0 426.68051 -762626.95 0 -762626.95 1986687.2 703.23264 341.2337 235.57519 269.61833 4.1086955 14.514077 107 132192 0 426.67819 -762626.95 0 -762626.95 1986687.2 703.20732 341.22833 235.59893 269.61092 4.0976289 14.501575 108 132192 0 426.68334 -762626.95 0 -762626.95 1986687.2 703.17595 341.23466 235.63942 269.60737 4.1259078 14.50166 109 132192 0 426.68318 -762626.95 0 -762626.95 1986687.2 703.1814 341.21675 235.6514 269.61644 4.1101697 14.500829 110 132192 0 426.67517 -762626.95 0 -762626.95 1986687.2 703.20143 341.19369 235.6304 269.62785 4.1030562 14.487771 111 132192 0 426.64112 -762626.95 0 -762626.95 1986687.2 703.22189 341.13942 235.56204 269.65617 4.0939343 14.48514 112 132192 0 426.60223 -762626.96 0 -762626.96 1986687.2 703.16698 341.11217 235.52754 269.65226 4.1035639 14.516297 113 132192 0 426.58721 -762626.96 0 -762626.96 1986687.2 703.14062 341.09636 235.52465 269.63453 4.1100517 14.506911 114 132192 0 426.56088 -762626.96 0 -762626.96 1986687.2 703.11958 341.06191 235.50114 269.63575 4.098962 14.479119 115 132192 0 426.52745 -762626.96 0 -762626.96 1986687.2 703.07544 341.03409 235.47283 269.63973 4.0980938 14.472756 116 132192 0 426.50447 -762626.96 0 -762626.96 1986687.2 703.04059 341.01859 235.45423 269.6366 4.1119787 14.49101 117 132192 0 426.48228 -762626.97 0 -762626.97 1986687.2 703.06348 340.97403 235.40935 269.63946 4.1033091 14.499897 118 132192 0 426.46019 -762626.97 0 -762626.97 1986687.2 703.08149 340.93686 235.36223 269.64263 4.0884805 14.508423 119 132192 0 426.44907 -762626.97 0 -762626.97 1986687.2 703.03774 340.94444 235.36501 269.62994 4.1004379 14.509306 120 132192 0 426.44457 -762626.97 0 -762626.97 1986687.2 703.02149 340.94801 235.3642 269.62432 4.1070021 14.497228 121 132192 0 426.43917 -762626.97 0 -762626.97 1986687.2 703.02707 340.94188 235.34856 269.63633 4.1034649 14.492359 122 132192 0 426.41031 -762626.97 0 -762626.97 1986687.2 702.99897 340.91762 235.31434 269.65697 4.1062712 14.500005 123 132192 0 426.33255 -762626.97 0 -762626.97 1986687.2 702.9135 340.82712 235.25703 269.65155 4.1052167 14.498133 124 132192 0 426.25576 -762626.98 0 -762626.98 1986687.2 702.81787 340.70596 235.24344 269.55581 4.0881733 14.483713 125 132192 0 426.15841 -762626.98 0 -762626.98 1986687.2 702.71054 340.62252 235.14218 269.5233 4.1121117 14.525433 126 132192 0 426.04898 -762626.99 0 -762626.99 1986687.2 702.64353 340.53572 234.96768 269.52053 4.1396882 14.54881 127 132192 0 425.96724 -762626.99 0 -762626.99 1986687.2 702.65545 340.42634 234.81992 269.54 4.1156635 14.503242 128 132192 0 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132192 0 416.0137 -762627.34 0 -762627.34 1986687.2 697.84279 327.74147 222.45683 269.23843 4.1046099 14.591955 807 132192 0 416.01371 -762627.34 0 -762627.34 1986687.2 697.84322 327.74136 222.45654 269.23879 4.1046781 14.591911 808 132192 0 416.01367 -762627.34 0 -762627.34 1986687.2 697.84381 327.74108 222.45611 269.23934 4.1048761 14.591897 809 132192 0 416.01349 -762627.34 0 -762627.34 1986687.2 697.84346 327.74069 222.45631 269.23915 4.1048483 14.592077 810 132192 0 416.01332 -762627.34 0 -762627.34 1986687.2 697.84317 327.74044 222.45634 269.23897 4.1048459 14.59212 811 132192 0 416.01308 -762627.34 0 -762627.34 1986687.2 697.84296 327.74015 222.45613 269.2388 4.1047664 14.592194 812 132192 0 416.01278 -762627.34 0 -762627.34 1986687.2 697.84288 327.73976 222.45569 269.23871 4.1046947 14.592281 813 132192 0 416.01224 -762627.34 0 -762627.34 1986687.2 697.84273 327.73906 222.45493 269.23859 4.1046994 14.592336 814 132192 0 416.01209 -762627.34 0 -762627.34 1986687.2 697.84264 327.73887 222.45476 269.23855 4.1047745 14.592299 815 132192 0 416.01211 -762627.34 0 -762627.34 1986687.2 697.84257 327.73888 222.4549 269.23854 4.1048755 14.592251 816 132192 0 416.01214 -762627.34 0 -762627.34 1986687.2 697.84272 327.73889 222.45479 269.23869 4.1048611 14.59226 817 132192 0 416.01212 -762627.34 0 -762627.34 1986687.2 697.84304 327.73885 222.45445 269.23899 4.1048552 14.592223 818 132192 0 416.01198 -762627.34 0 -762627.34 1986687.2 697.84322 327.73871 222.454 269.2392 4.1048579 14.59216 819 132192 0 416.01129 -762627.34 0 -762627.34 1986687.2 697.84242 327.73802 222.45343 269.23879 4.1047765 14.592203 820 132192 0 416.00979 -762627.34 0 -762627.34 1986687.2 697.84149 327.73637 222.45151 269.23867 4.1047605 14.592097 821 132192 0 416.00763 -762627.34 0 -762627.34 1986687.2 697.84146 327.73385 222.44757 269.23954 4.104723 14.59185 822 132192 0 416.0069 -762627.34 0 -762627.34 1986687.2 697.84138 327.73292 222.44639 269.23957 4.1045496 14.592019 823 132192 0 416.00437 -762627.34 0 -762627.34 1986687.2 697.84113 327.72933 222.44265 269.2401 4.1044562 14.592158 824 132192 0 416.00161 -762627.34 0 -762627.34 1986687.2 697.8405 327.72527 222.43905 269.24077 4.1046982 14.592014 825 132192 0 416.00076 -762627.34 0 -762627.34 1986687.2 697.83943 327.72412 222.43872 269.24013 4.1046622 14.592252 826 132192 0 416.00038 -762627.34 0 -762627.34 1986687.2 697.83865 327.72371 222.43879 269.23923 4.1047122 14.592421 827 132192 0 415.99987 -762627.34 0 -762627.34 1986687.2 697.83831 327.723 222.4383 269.23872 4.1048025 14.592525 828 132192 0 415.99974 -762627.34 0 -762627.34 1986687.2 697.83913 327.72264 222.43745 269.2395 4.1048328 14.592417 829 132192 0 415.99974 -762627.34 0 -762627.34 1986687.2 697.83962 327.72253 222.43707 269.23991 4.1048488 14.59236 830 132192 0 415.99978 -762627.34 0 -762627.34 1986687.2 697.83929 327.72263 222.43742 269.23954 4.1048452 14.592406 831 132192 0 415.99967 -762627.34 0 -762627.34 1986687.2 697.83898 327.72248 222.43756 269.23933 4.1048741 14.592409 832 132192 0 415.99941 -762627.34 0 -762627.34 1986687.2 697.83901 327.72203 222.4372 269.23953 4.1049316 14.592387 833 132192 0 415.99922 -762627.34 0 -762627.34 1986687.2 697.83935 327.72169 222.43662 269.23971 4.1048848 14.592445 834 132192 0 415.99905 -762627.34 0 -762627.34 1986687.2 697.83945 327.72144 222.43625 269.23975 4.104895 14.592424 835 132192 0 415.99877 -762627.34 0 -762627.34 1986687.2 697.83911 327.7211 222.4361 269.23968 4.1049732 14.59237 836 132192 0 415.99854 -762627.34 0 -762627.34 1986687.2 697.83862 327.72087 222.43613 269.23939 4.1048521 14.592526 837 132192 0 415.99754 -762627.34 0 -762627.34 1986687.2 697.83793 327.71974 222.43494 269.23949 4.1046528 14.59265 838 132192 0 415.9954 -762627.34 0 -762627.34 1986687.2 697.83808 327.71704 222.43109 269.24145 4.1049583 14.591959 839 132192 0 415.99193 -762627.34 0 -762627.34 1986687.2 697.83762 327.71276 222.42543 269.24374 4.104746 14.591438 840 132192 0 415.99024 -762627.34 0 -762627.34 1986687.2 697.83614 327.71085 222.42372 269.24333 4.1042451 14.591664 841 132192 0 415.98872 -762627.34 0 -762627.34 1986687.2 697.835 327.70902 222.42215 269.24294 4.1044395 14.591357 842 132192 0 415.98745 -762627.34 0 -762627.34 1986687.2 697.83447 327.7074 222.42048 269.24265 4.1042648 14.591402 843 132192 0 415.9875 -762627.34 0 -762627.34 1986687.2 697.83517 327.70732 222.42001 269.24287 4.1040393 14.591629 844 132192 0 415.98731 -762627.34 0 -762627.34 1986687.2 697.83569 327.70691 222.41934 269.24316 4.1042323 14.591526 845 132192 0 415.9869 -762627.34 0 -762627.34 1986687.2 697.83528 327.70627 222.41916 269.24273 4.1044901 14.591547 846 132192 0 415.98615 -762627.34 0 -762627.34 1986687.2 697.83461 327.705 222.41885 269.24166 4.1046526 14.591986 847 132192 0 415.98583 -762627.34 0 -762627.34 1986687.2 697.8349 327.70436 222.41822 269.24156 4.1046938 14.592123 848 132192 0 415.98576 -762627.34 0 -762627.34 1986687.2 697.83522 327.70423 222.41783 269.24179 4.1047706 14.592005 849 132192 0 415.98567 -762627.34 0 -762627.34 1986687.2 697.83539 327.70407 222.41755 269.24179 4.1046584 14.592103 850 132192 0 415.9853 -762627.34 0 -762627.34 1986687.2 697.83526 327.70353 222.4171 269.24167 4.1046742 14.592132 851 132192 0 415.98498 -762627.34 0 -762627.34 1986687.2 697.83479 327.70313 222.41703 269.24128 4.1047251 14.592222 852 132192 0 415.98446 -762627.34 0 -762627.34 1986687.2 697.83421 327.70242 222.41675 269.24075 4.1047791 14.592398 853 132192 0 415.98418 -762627.34 0 -762627.34 1986687.2 697.83451 327.70193 222.41612 269.24092 4.104777 14.592465 854 132192 0 415.98386 -762627.34 0 -762627.34 1986687.2 697.8351 327.70134 222.41516 269.24131 4.1048167 14.592489 855 132192 0 415.9838 -762627.34 0 -762627.34 1986687.2 697.83498 327.70127 222.41514 269.2412 4.1048548 14.592488 856 132192 0 415.98376 -762627.34 0 -762627.34 1986687.2 697.8347 327.70127 222.41529 269.24098 4.1048716 14.592502 857 132192 0 415.98368 -762627.34 0 -762627.34 1986687.2 697.8346 327.7012 222.41524 269.24093 4.1048561 14.592511 858 132192 0 415.98342 -762627.34 0 -762627.34 1986687.2 697.83458 327.70094 222.41475 269.24099 4.1048681 14.592465 859 132192 0 415.9823 -762627.34 0 -762627.34 1986687.2 697.8345 327.69983 222.41258 269.24124 4.1048602 14.592285 860 132192 0 415.98168 -762627.34 0 -762627.34 1986687.2 697.83439 327.69918 222.41147 269.24131 4.1048035 14.592223 861 132192 0 415.98169 -762627.34 0 -762627.34 1986687.2 697.83412 327.69901 222.41193 269.24115 4.1047256 14.592344 862 132192 0 415.98164 -762627.34 0 -762627.34 1986687.2 697.83396 327.69874 222.41223 269.24119 4.1048037 14.592406 863 132192 0 415.98161 -762627.34 0 -762627.34 1986687.2 697.83421 327.69867 222.41195 269.24141 4.1048824 14.592376 864 132192 0 415.98159 -762627.34 0 -762627.34 1986687.2 697.83432 327.69859 222.41185 269.24143 4.1048264 14.592416 865 132192 0 415.98148 -762627.34 0 -762627.34 1986687.2 697.83413 327.69843 222.41188 269.24128 4.104811 14.592463 866 132192 0 415.98125 -762627.34 0 -762627.34 1986687.2 697.83378 327.6981 222.41186 269.24102 4.1048555 14.592532 867 132192 0 415.98087 -762627.34 0 -762627.34 1986687.2 697.83352 327.6975 222.41158 269.24077 4.1048771 14.592656 868 132192 0 415.98046 -762627.34 0 -762627.34 1986687.2 697.8337 327.69676 222.41092 269.24091 4.10485 14.592751 869 132192 0 415.98009 -762627.34 0 -762627.34 1986687.2 697.83363 327.69619 222.41045 269.24101 4.1049721 14.592743 870 132192 0 415.97976 -762627.34 0 -762627.34 1986687.2 697.8334 327.69564 222.41023 269.24078 4.1049928 14.592744 871 132192 0 415.97923 -762627.34 0 -762627.34 1986687.2 697.83342 327.69484 222.40944 269.24086 4.1049693 14.592739 872 132192 0 415.97815 -762627.34 0 -762627.34 1986687.2 697.83375 327.69339 222.4073 269.24154 4.1050848 14.592551 873 132192 0 415.97508 -762627.34 0 -762627.34 1986687.2 697.83341 327.68973 222.40211 269.2419 4.1050803 14.592002 874 132192 0 415.97105 -762627.34 0 -762627.34 1986687.2 697.83257 327.68488 222.39569 269.24229 4.104862 14.591676 875 132192 0 415.96895 -762627.34 0 -762627.34 1986687.2 697.83178 327.68223 222.39283 269.24276 4.1048056 14.591818 876 132192 0 415.96712 -762627.34 0 -762627.34 1986687.2 697.83017 327.6798 222.39137 269.2426 4.1050063 14.591849 877 132192 0 415.9644 -762627.34 0 -762627.34 1986687.2 697.82756 327.67619 222.38944 269.24202 4.1047494 14.592439 878 132192 0 415.96344 -762627.34 0 -762627.34 1986687.2 697.82782 327.67475 222.38774 269.24289 4.1047928 14.592545 879 132192 0 415.96329 -762627.34 0 -762627.34 1986687.2 697.82846 327.67434 222.38705 269.24339 4.1047865 14.592471 880 132192 0 415.96331 -762627.34 0 -762627.34 1986687.2 697.82846 327.67428 222.3872 269.24303 4.1046008 14.592581 881 132192 0 415.96321 -762627.34 0 -762627.34 1986687.2 697.82846 327.67415 222.38703 269.24296 4.1047006 14.592502 882 132192 0 415.96298 -762627.34 0 -762627.34 1986687.2 697.82866 327.67391 222.38638 269.24322 4.1047884 14.592405 883 132192 0 415.9628 -762627.34 0 -762627.34 1986687.2 697.82871 327.67374 222.38594 269.24323 4.1047637 14.592424 884 132192 0 415.96275 -762627.34 0 -762627.34 1986687.2 697.82863 327.67367 222.38595 269.24311 4.1047862 14.592445 885 132192 0 415.96256 -762627.34 0 -762627.34 1986687.2 697.82858 327.67334 222.38575 269.24302 4.1047702 14.592531 886 132192 0 415.96229 -762627.34 0 -762627.34 1986687.2 697.82842 327.67298 222.38547 269.24282 4.1048852 14.592555 887 132192 0 415.96199 -762627.34 0 -762627.34 1986687.2 697.82831 327.67256 222.38509 269.24266 4.104907 14.592637 888 132192 0 415.96187 -762627.34 0 -762627.34 1986687.2 697.8284 327.67237 222.38483 269.24277 4.104829 14.592686 889 132192 0 415.96163 -762627.34 0 -762627.34 1986687.2 697.82848 327.67205 222.38436 269.24297 4.1048698 14.592632 890 132192 0 415.96159 -762627.34 0 -762627.34 1986687.2 697.82836 327.67204 222.38438 269.24283 4.104853 14.592651 891 132192 0 415.96154 -762627.34 0 -762627.34 1986687.2 697.82835 327.67196 222.38431 269.24278 4.1048421 14.592662 892 132192 0 415.96116 -762627.34 0 -762627.34 1986687.2 697.82857 327.67133 222.38358 269.24293 4.1049024 14.59265 893 132192 0 415.96032 -762627.34 0 -762627.34 1986687.2 697.82854 327.67002 222.38239 269.24279 4.1048726 14.592793 894 132192 0 415.95915 -762627.34 0 -762627.34 1986687.2 697.82782 327.66848 222.38115 269.24231 4.1048975 14.59291 895 132192 0 415.95747 -762627.34 0 -762627.34 1986687.2 697.82739 327.66632 222.3787 269.24264 4.1051012 14.592838 896 132192 0 415.95649 -762627.34 0 -762627.34 1986687.2 697.82723 327.66505 222.3772 269.24279 4.1050101 14.592963 897 132192 0 415.9558 -762627.34 0 -762627.34 1986687.2 697.82696 327.66412 222.37631 269.24243 4.1049042 14.59315 898 132192 0 415.95438 -762627.34 0 -762627.34 1986687.2 697.82651 327.66213 222.37449 269.24203 4.1050689 14.593187 899 132192 0 415.95334 -762627.34 0 -762627.34 1986687.2 697.82621 327.66061 222.3732 269.24195 4.1050294 14.593263 900 132192 0 415.95292 -762627.34 0 -762627.34 1986687.2 697.82588 327.66004 222.37285 269.24202 4.104864 14.593361 901 132192 0 415.95233 -762627.34 0 -762627.34 1986687.2 697.82562 327.65927 222.37208 269.24246 4.1049791 14.593229 902 132192 0 415.9523 -762627.34 0 -762627.34 1986687.2 697.8258 327.65925 222.37185 269.24265 4.1050929 14.593133 903 132192 0 415.95237 -762627.34 0 -762627.34 1986687.2 697.82599 327.65937 222.37175 269.24272 4.105066 14.593138 904 132192 0 415.95246 -762627.34 0 -762627.34 1986687.2 697.826 327.65952 222.37185 269.24264 4.1050306 14.593148 905 132192 0 415.95249 -762627.34 0 -762627.34 1986687.2 697.826 327.65958 222.37188 269.24264 4.1050265 14.593129 906 132192 0 415.95258 -762627.34 0 -762627.34 1986687.2 697.82595 327.65978 222.372 269.24275 4.1050107 14.593033 907 132192 0 415.95278 -762627.34 0 -762627.34 1986687.2 697.82586 327.66024 222.37223 269.24305 4.104925 14.59289 908 132192 0 415.95298 -762627.34 0 -762627.34 1986687.2 697.82582 327.66078 222.37235 269.24361 4.1048377 14.592661 909 132192 0 415.95304 -762627.34 0 -762627.34 1986687.2 697.82582 327.66094 222.37236 269.24383 4.1048095 14.592577 910 132192 0 415.95302 -762627.34 0 -762627.34 1986687.2 697.82584 327.66088 222.37234 269.24383 4.1048043 14.592587 911 132192 0 415.95298 -762627.34 0 -762627.34 1986687.2 697.82585 327.66077 222.37231 269.24382 4.1048004 14.592604 912 132192 0 415.95295 -762627.34 0 -762627.34 1986687.2 697.82583 327.66074 222.37229 269.2438 4.10481 14.592605 913 132192 0 415.9529 -762627.34 0 -762627.34 1986687.2 697.82582 327.66066 222.37223 269.24379 4.1048203 14.592611 914 132192 0 415.95282 -762627.34 0 -762627.34 1986687.2 697.82585 327.66051 222.37211 269.24378 4.1048152 14.592634 915 132192 0 415.95269 -762627.34 0 -762627.34 1986687.2 697.82584 327.66028 222.37195 269.24375 4.1048171 14.59267 916 132192 0 415.95259 -762627.34 0 -762627.34 1986687.2 697.82576 327.66013 222.37186 269.24368 4.104837 14.592685 917 132192 0 415.95256 -762627.34 0 -762627.34 1986687.2 697.82574 327.6601 222.37183 269.24366 4.1048413 14.592686 918 132192 0 415.95256 -762627.34 0 -762627.34 1986687.2 697.82574 327.6601 222.37183 269.24366 4.1048413 14.592686 Loop time of 1243.83 on 2 procs for 918 steps with 132192 atoms 99.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -762617.830951708 -762627.335622716 -762627.335622716 Force two-norm initial, final = 9.3377999 0.00048988731 Force max component initial, final = 0.57713524 6.9317743e-06 Final line search alpha, max atom move = 0.03125 2.1661795e-07 Iterations, force evaluations = 918 4007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1206.1 | 1208.8 | 1211.5 | 7.8 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 28.417 | 31.12 | 33.824 | 48.5 | 2.50 Output | 0.61953 | 0.63271 | 0.64589 | 1.7 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.26 | | | 0.26 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 32125.5 ave 32126 max 32125 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: 5.15428e+06 ave 5.1543e+06 max 5.15426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 10308564 Ave neighs/atom = 77.981754 Neighbor list builds = 0 Dangerous builds = 0 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 51 76 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 918 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) = 45.82 | 45.82 | 45.82 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 918 132192 0 415.95256 -762627.34 0 -762627.34 1986687.2 697.82574 327.6601 222.37183 269.24366 4.1048413 14.592686 919 132192 0 -99.815867 -762627.4 0 -762627.4 1987042.4 126.75324 -168.40157 -257.79927 266.6054 -7.0292681 -3.1089851 920 132192 0 -49.061848 -762627.45 0 -762627.45 1987007.2 34.329789 -67.554926 -113.96041 255.46837 27.244731 3.5219491 921 132192 0 13.069283 -762627.45 0 -762627.45 1986964.4 81.597523 -1.2346164 -41.155059 247.97113 -31.546936 -11.679783 922 132192 0 78.040408 -762627.48 0 -762627.48 1986919.5 91.718659 78.477865 63.9247 216.77504 35.712033 24.418529 923 132192 0 -7.9413691 -762627.49 0 -762627.49 1986978.6 -34.487827 2.8498601 7.8138595 183.60995 -24.429313 -5.2456621 924 132192 0 -47.491724 -762627.51 0 -762627.51 1987005.8 -88.932849 -34.216445 -19.325878 146.64665 31.841909 3.9021441 925 132192 0 -20.502231 -762627.52 0 -762627.52 1986987.1 -64.527303 -8.1378778 11.158487 107.97576 10.487881 -5.9245159 926 132192 0 10.203297 -762627.52 0 -762627.52 1986966 -21.951755 19.254967 33.306679 101.33083 -14.701256 -3.4525496 927 132192 0 17.835576 -762627.52 0 -762627.52 1986960.7 6.3214427 21.081092 26.104193 88.420043 9.8510549 12.987904 928 132192 0 -30.700653 -762627.52 0 -762627.52 1986994.1 -10.999909 -35.865089 -45.23696 64.274296 -21.779639 -14.411458 929 132192 0 -43.943463 -762627.52 0 -762627.52 1987003.3 0.92112541 -55.766694 -76.98482 40.930281 -11.745432 -19.721273 930 132192 0 -10.254143 -762627.53 0 -762627.53 1986980 30.513729 -20.810201 -40.465956 39.318304 6.6645308 -3.7776117 931 132192 0 20.621448 -762627.53 0 -762627.53 1986958.7 45.232438 14.891601 1.7403042 38.373526 -16.056568 1.4629802 932 132192 0 26.093606 -762627.53 0 -762627.53 1986954.9 33.000305 25.501916 19.778598 36.951455 -8.3251738 9.9956876 933 132192 0 8.8060304 -762627.53 0 -762627.53 1986966.8 15.075144 8.2801686 3.062779 36.321482 -0.019589486 6.1538681 934 132192 0 -10.816941 -762627.53 0 -762627.53 1986980.4 -6.3076454 -11.140978 -15.002199 34.192825 -1.9613148 -5.5458931 935 132192 0 -4.1979261 -762627.53 0 -762627.53 1986975.8 -5.7817967 -3.8337305 -2.9782509 25.361783 12.283947 -6.3064523 936 132192 0 7.2167556 -762627.53 0 -762627.53 1986967.9 0.83434265 8.1144009 12.701523 16.31297 -0.66769284 -5.252422 937 132192 0 0.35046453 -762627.53 0 -762627.53 1986972.6 -5.1779338 1.1148584 5.114469 14.926291 0.42260358 -0.16970377 938 132192 0 -1.5566456 -762627.53 0 -762627.53 1986973.9 -1.7304943 -1.5306394 -1.408803 11.619335 -3.3128539 -0.10936075 939 132192 0 -0.59786057 -762627.53 0 -762627.53 1986973.3 1.1767928 -0.835013 -2.1353615 10.07663 1.2212879 1.1562272 940 132192 0 2.3886949 -762627.53 0 -762627.53 1986971.2 5.9739334 1.9460438 -0.75389253 7.3420438 0.29676584 -1.3930463 941 132192 0 -4.3598257 -762627.53 0 -762627.53 1986975.9 -1.5114766 -4.6537577 -6.9142429 4.9873519 -1.3907891 0.88675365 942 132192 0 -2.5202281 -762627.53 0 -762627.53 1986974.6 -1.1179561 -2.5869712 -3.8557569 2.7535193 1.0849915 2.3821878 943 132192 0 1.753185 -762627.53 0 -762627.53 1986971.7 2.2277007 1.8059076 1.2259468 1.6865573 -0.76046122 -0.20175644 944 132192 0 1.6113982 -762627.53 0 -762627.53 1986971.7 1.5828221 1.7062564 1.545116 1.1578059 -0.047972222 -0.86858331 945 132192 0 -0.37980558 -762627.53 0 -762627.53 1986973.1 -0.48447933 -0.29848142 -0.35645599 1.0142948 0.33475947 -0.066182772 946 132192 0 -0.4293753 -762627.53 0 -762627.53 1986973.2 -0.52898788 -0.35822509 -0.40091292 0.97557392 0.067984621 0.01096266 947 132192 0 0.12704331 -762627.53 0 -762627.53 1986972.8 0.057531581 0.18175003 0.14184833 0.93382863 -0.082318629 -0.029610497 948 132192 0 0.37484186 -762627.53 0 -762627.53 1986972.6 0.40518357 0.3722383 0.34710371 0.7676723 0.24951792 0.11152584 949 132192 0 -0.0096994545 -762627.53 0 -762627.53 1986972.9 0.37557292 -0.21126435 -0.19340693 0.11042163 -0.045994644 0.01169225 950 132192 0 -0.036612492 -762627.53 0 -762627.53 1986972.9 0.27640388 -0.19661362 -0.18962774 0.042492399 0.055359792 0.0090726654 951 132192 0 0.03103416 -762627.53 0 -762627.53 1986972.8 0.20175953 -0.048499762 -0.060157291 0.023636663 -0.10465053 -0.048945348 952 132192 0 0.053936757 -762627.53 0 -762627.53 1986972.8 0.087250276 0.050142864 0.024417129 0.011576212 -0.054499949 -0.021520852 953 132192 0 0.053936757 -762627.53 0 -762627.53 1986972.8 0.087250276 0.050142864 0.024417129 0.011576212 -0.054499949 -0.021520852 Loop time of 58.5771 on 2 procs for 35 steps with 132192 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 = -762627.335622709 -762627.529411471 -762627.529411471 Force two-norm initial, final = 1021.6126 0.36838206 Force max component initial, final = 865.29882 0.33117666 Final line search alpha, max atom move = 7.3719152e-08 2.4414063e-08 Iterations, force evaluations = 35 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.728 | 56.883 | 57.037 | 2.1 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.6457 | 0.80225 | 0.95879 | 17.5 | 1.37 Output | 0.019565 | 0.020056 | 0.020548 | 0.3 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8722 | | | 1.49 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 32133 ave 32138 max 32128 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: 5.15448e+06 ave 5.15448e+06 max 5.15448e+06 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10308960 Ave neighs/atom = 77.984749 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:21:44