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 (163.13044 244.26311 49.858196) 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 = 0.447 seconds Changing box ... triclinic box = (0 0 0) to (163.13044 244.26311 49.858196) 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_793141037706_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 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 41 62 13 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) = 65.54 | 65.54 | 65.54 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 132192 0 470.30233 -762617.83 0 -762617.83 1986687.1 731.70752 383.66583 295.53364 259.31997 -4.7031589 7.4387025 1 132192 0 459.31062 -762621.41 0 -762621.41 1986687.1 737.01426 372.49609 268.4215 279.06513 0.37275631 9.7840982 2 132192 0 459.1979 -762623.02 0 -762623.02 1986687.1 739.75331 377.83178 260.0086 280.92615 3.9179663 10.076487 3 132192 0 456.7845 -762623.7 0 -762623.7 1986687.1 734.92315 375.6168 259.81354 277.56595 3.4374882 11.501561 4 132192 0 454.78745 -762624.06 0 -762624.06 1986687.1 732.79656 372.07794 259.48783 276.47921 3.1227915 12.173807 5 132192 0 453.5869 -762624.3 0 -762624.3 1986687.1 729.60986 370.1554 260.99544 273.53941 2.5885473 13.490093 6 132192 0 452.27645 -762624.48 0 -762624.48 1986687.1 727.93303 368.14879 260.74753 271.97595 2.5656149 14.069704 7 132192 0 451.61369 -762624.64 0 -762624.64 1986687.1 728.38775 367.43689 259.01641 273.05491 2.9727138 13.736788 8 132192 0 451.49643 -762624.77 0 -762624.77 1986687.1 729.32989 367.90225 257.25715 274.04418 3.4273401 13.503172 9 132192 0 451.23919 -762624.84 0 -762624.84 1986687.1 729.35665 367.74005 256.62088 274.18539 3.7653348 13.296446 10 132192 0 449.69017 -762625.06 0 -762625.06 1986687.1 727.16566 365.53765 256.36719 272.79774 3.4896935 13.913243 11 132192 0 448.38431 -762625.2 0 -762625.2 1986687.1 725.68155 363.712 255.75937 272.25114 3.7584919 14.040115 12 132192 0 446.93841 -762625.34 0 -762625.34 1986687.1 724.0008 361.8662 254.94822 271.57002 3.8977167 14.265789 13 132192 0 445.70521 -762625.45 0 -762625.45 1986687.1 722.60215 360.64036 253.87311 271.09951 4.2158306 14.192135 14 132192 0 443.38097 -762625.58 0 -762625.58 1986687.1 720.03715 358.42528 251.68047 270.20315 4.026589 14.65379 15 132192 0 442.26355 -762625.61 0 -762625.61 1986687.1 718.59556 357.38159 250.8135 269.46632 4.0787492 14.748039 16 132192 0 442.09753 -762625.68 0 -762625.68 1986687.1 718.14198 357.13149 251.01913 269.27151 4.3493902 14.516373 17 132192 0 442.12792 -762625.71 0 -762625.71 1986687.1 718.2368 357.12311 251.02385 269.55356 4.2931994 14.526826 18 132192 0 442.13658 -762625.73 0 -762625.73 1986687.1 718.42968 357.09685 250.88322 269.9999 4.1856937 14.569832 19 132192 0 442.14414 -762625.78 0 -762625.78 1986687.1 718.03798 357.05119 251.34325 270.0313 4.0527709 14.470656 20 132192 0 442.05328 -762625.81 0 -762625.81 1986687.1 717.73721 357.01924 251.4034 269.94877 4.0908211 14.386444 21 132192 0 441.97387 -762625.82 0 -762625.82 1986687.1 718.03123 357.02557 250.86481 270.45822 4.1320209 14.335088 22 132192 0 441.6607 -762625.86 0 -762625.86 1986687.1 717.82803 356.94594 250.20812 270.74847 4.0509044 14.27276 23 132192 0 441.17237 -762625.91 0 -762625.91 1986687.1 717.00584 356.60558 249.90569 270.60882 4.0813715 14.15898 24 132192 0 440.48874 -762625.95 0 -762625.95 1986687.1 716.10721 355.9101 249.44891 270.64336 3.7409462 14.249702 25 132192 0 440.04845 -762626.01 0 -762626.01 1986687.1 716.11364 355.43122 248.60048 271.35898 3.7277439 14.148513 26 132192 0 439.95111 -762626.04 0 -762626.04 1986687.1 716.02344 355.44493 248.38495 271.55744 3.8843455 14.045162 27 132192 0 439.77979 -762626.07 0 -762626.07 1986687.1 715.77275 355.23772 248.32892 271.51259 3.8580735 14.067823 28 132192 0 439.28559 -762626.11 0 -762626.11 1986687.1 715.10815 354.43242 248.3162 271.10771 4.0055281 14.027184 29 132192 0 438.68891 -762626.15 0 -762626.15 1986687.1 714.3053 353.5954 248.16603 270.6625 3.9238567 14.27644 30 132192 0 438.17344 -762626.19 0 -762626.19 1986687.1 713.90701 352.92208 247.69122 270.40422 4.002309 14.262789 31 132192 0 437.57128 -762626.22 0 -762626.22 1986687.1 713.34365 352.40736 246.96283 270.17703 4.0011795 14.451166 32 132192 0 436.94122 -762626.24 0 -762626.24 1986687.1 712.78717 351.85592 246.18056 269.87356 4.1858852 14.453428 33 132192 0 436.47194 -762626.25 0 -762626.25 1986687.1 712.38913 351.41933 245.60735 269.66672 4.2381362 14.48172 34 132192 0 436.44281 -762626.26 0 -762626.26 1986687.1 712.31428 351.38927 245.6249 269.71647 4.1613876 14.536442 35 132192 0 436.48656 -762626.27 0 -762626.27 1986687.1 712.25486 351.34366 245.86115 269.76121 4.1929246 14.473414 36 132192 0 436.51757 -762626.28 0 -762626.28 1986687.1 712.15996 351.30355 246.08919 269.77291 4.1306776 14.486396 37 132192 0 436.49542 -762626.28 0 -762626.28 1986687.1 712.09323 351.3156 246.07743 269.75058 4.1473536 14.468368 38 132192 0 436.47366 -762626.29 0 -762626.29 1986687.1 712.12158 351.32478 245.97462 269.82487 4.1734096 14.393973 39 132192 0 436.37554 -762626.31 0 -762626.31 1986687.1 712.10706 351.38883 245.63074 270.14363 4.0001542 14.44167 40 132192 0 436.29963 -762626.31 0 -762626.31 1986687.1 712.00201 351.42302 245.47385 270.28876 3.9673116 14.382293 41 132192 0 436.27662 -762626.32 0 -762626.32 1986687.1 711.91026 351.35047 245.56912 270.20873 4.0259405 14.311551 42 132192 0 436.26459 -762626.33 0 -762626.33 1986687.1 711.83277 351.29446 245.66655 270.17596 4.0133602 14.363282 43 132192 0 436.24467 -762626.33 0 -762626.33 1986687.1 711.78761 351.20821 245.73818 270.14564 4.0686269 14.342258 44 132192 0 436.20464 -762626.34 0 -762626.34 1986687.1 711.79185 351.15425 245.66782 270.15149 4.0761638 14.319394 45 132192 0 436.10727 -762626.34 0 -762626.34 1986687.1 711.73412 351.05297 245.53471 270.13769 4.0214763 14.391325 46 132192 0 435.85798 -762626.35 0 -762626.35 1986687.1 711.50108 350.76501 245.30784 269.94427 4.0919645 14.404973 47 132192 0 435.47382 -762626.36 0 -762626.36 1986687.1 711.20506 350.31301 244.90339 269.71084 4.0847408 14.453341 48 132192 0 434.677 -762626.39 0 -762626.39 1986687.1 710.67326 349.46293 243.8948 269.58162 4.2640137 14.530403 49 132192 0 434.30085 -762626.41 0 -762626.41 1986687.1 710.27761 348.88933 243.7356 269.4077 4.2164148 14.61177 50 132192 0 434.11341 -762626.43 0 -762626.43 1986687.1 709.91764 348.66383 243.75877 269.37658 4.2322277 14.636206 51 132192 0 434.03833 -762626.46 0 -762626.46 1986687.1 709.76042 348.55622 243.79836 269.46448 4.1774511 14.46586 52 132192 0 433.76825 -762626.48 0 -762626.48 1986687.1 709.41843 348.46772 243.41859 270.02367 4.2554413 14.294497 53 132192 0 433.22254 -762626.52 0 -762626.52 1986687.1 708.71059 348.08433 242.87271 270.13878 4.1116716 14.406053 54 132192 0 432.76159 -762626.56 0 -762626.56 1986687.1 708.2143 347.6748 242.39568 270.05159 3.9327672 14.383275 55 132192 0 432.73055 -762626.57 0 -762626.57 1986687.1 708.29584 347.67903 242.21677 270.10169 4.0062351 14.319898 56 132192 0 432.689 -762626.58 0 -762626.58 1986687.1 708.37286 347.68119 242.01296 270.14757 4.0580904 14.340043 57 132192 0 432.5018 -762626.59 0 -762626.59 1986687.1 708.34025 347.42845 241.7367 270.05142 4.1271725 14.333523 58 132192 0 432.43824 -762626.59 0 -762626.59 1986687.1 708.26191 347.33529 241.71753 269.96051 4.0858032 14.396588 59 132192 0 432.39023 -762626.59 0 -762626.59 1986687.1 708.24264 347.25006 241.67801 269.99536 4.0773662 14.420552 60 132192 0 432.37634 -762626.6 0 -762626.6 1986687.1 708.15429 347.16149 241.81324 269.852 4.0311773 14.466009 61 132192 0 432.34215 -762626.6 0 -762626.6 1986687.1 708.11282 347.08295 241.83068 269.81996 4.0705206 14.454989 62 132192 0 432.30729 -762626.6 0 -762626.6 1986687.1 708.16947 347.07155 241.68086 269.92827 4.1287541 14.423377 63 132192 0 432.28255 -762626.6 0 -762626.6 1986687.1 708.16329 347.06035 241.62401 269.91137 4.1344446 14.417435 64 132192 0 432.26151 -762626.6 0 -762626.6 1986687.1 708.10409 347.03276 241.64767 269.8539 4.1071864 14.432986 65 132192 0 432.22976 -762626.6 0 -762626.6 1986687.1 708.07973 347.00504 241.60452 269.87423 4.088823 14.451167 66 132192 0 432.15794 -762626.61 0 -762626.61 1986687.1 707.9525 346.91653 241.60478 269.73685 4.0114119 14.477581 67 132192 0 431.78649 -762626.63 0 -762626.63 1986687.1 707.55721 346.54968 241.25259 269.61561 3.9703585 14.472805 68 132192 0 431.29812 -762626.66 0 -762626.66 1986687.1 707.2191 346.12111 240.55413 269.89681 4.1149636 14.422476 69 132192 0 430.85735 -762626.69 0 -762626.69 1986687.1 706.86184 345.64398 240.06624 269.95432 4.1146348 14.455804 70 132192 0 430.47562 -762626.72 0 -762626.72 1986687.1 706.46171 345.14261 239.82255 269.79293 4.1350857 14.422505 71 132192 0 430.3734 -762626.72 0 -762626.72 1986687.1 706.32616 345.03691 239.75712 269.75358 4.14182 14.434827 72 132192 0 430.34124 -762626.72 0 -762626.72 1986687.1 706.27359 345.01037 239.73977 269.69461 4.0877765 14.471548 73 132192 0 430.33488 -762626.73 0 -762626.73 1986687.1 706.4138 345.03317 239.55766 269.80161 4.1053808 14.439264 74 132192 0 430.29946 -762626.73 0 -762626.73 1986687.1 706.42053 345.06025 239.4176 269.8224 4.1323926 14.456537 75 132192 0 430.17845 -762626.73 0 -762626.73 1986687.1 706.25972 344.84289 239.43276 269.69178 4.1210975 14.469683 76 132192 0 430.13244 -762626.74 0 -762626.74 1986687.1 706.20835 344.73406 239.4549 269.65736 4.0860278 14.507936 77 132192 0 430.08904 -762626.74 0 -762626.74 1986687.1 706.17029 344.67681 239.42003 269.71686 4.1189553 14.496981 78 132192 0 430.02154 -762626.75 0 -762626.75 1986687.1 706.08086 344.59022 239.39354 269.771 4.1557867 14.469315 79 132192 0 429.93692 -762626.75 0 -762626.75 1986687.1 705.97837 344.46851 239.36389 269.71644 4.1222321 14.47882 80 132192 0 429.78937 -762626.76 0 -762626.76 1986687.1 705.88759 344.34956 239.13097 269.71846 4.1294669 14.467429 81 132192 0 429.67711 -762626.77 0 -762626.77 1986687.1 705.82836 344.3438 238.85917 269.70283 4.0997606 14.468588 82 132192 0 429.69462 -762626.78 0 -762626.78 1986687.1 705.85471 344.41981 238.80933 269.73475 4.0644402 14.476681 83 132192 0 429.68496 -762626.78 0 -762626.78 1986687.1 705.90506 344.41996 238.72985 269.84244 4.0983797 14.454195 84 132192 0 429.6233 -762626.78 0 -762626.78 1986687.1 705.85014 344.29705 238.7227 269.85053 4.1263747 14.448671 85 132192 0 429.60454 -762626.78 0 -762626.78 1986687.1 705.76303 344.24147 238.80911 269.75423 4.0970588 14.469331 86 132192 0 429.5736 -762626.78 0 -762626.78 1986687.1 705.66635 344.18067 238.87377 269.67725 4.0882189 14.474516 87 132192 0 429.53536 -762626.79 0 -762626.79 1986687.1 705.64189 344.13554 238.82865 269.7172 4.1036773 14.469281 88 132192 0 429.54967 -762626.79 0 -762626.79 1986687.1 705.72165 344.17716 238.75021 269.7912 4.0765748 14.484921 89 132192 0 429.49647 -762626.79 0 -762626.79 1986687.1 705.82573 344.17185 238.49184 269.96934 4.1211776 14.447142 90 132192 0 429.32507 -762626.8 0 -762626.8 1986687.1 705.65401 343.97473 238.34648 269.94449 4.1946655 14.408087 91 132192 0 429.20081 -762626.81 0 -762626.81 1986687.1 705.40656 343.79159 238.40428 269.73343 4.1335794 14.461878 92 132192 0 429.17942 -762626.81 0 -762626.81 1986687.1 705.43262 343.76244 238.34321 269.77268 4.0786496 14.488881 93 132192 0 429.1018 -762626.81 0 -762626.81 1986687.1 705.3375 343.69025 238.27764 269.76618 4.0669549 14.500165 94 132192 0 429.08434 -762626.82 0 -762626.82 1986687.1 705.2697 343.67612 238.30719 269.70413 4.0811454 14.487401 95 132192 0 429.09018 -762626.82 0 -762626.82 1986687.1 705.35067 343.68288 238.237 269.78049 4.1074759 14.460702 96 132192 0 429.10295 -762626.82 0 -762626.82 1986687.1 705.3799 343.72441 238.20453 269.8111 4.1406902 14.443612 97 132192 0 429.06993 -762626.82 0 -762626.82 1986687.1 705.28678 343.70917 238.21383 269.75891 4.1293941 14.452518 98 132192 0 428.95579 -762626.82 0 -762626.82 1986687.1 705.15137 343.56059 238.15541 269.71777 4.0611111 14.489555 99 132192 0 428.82706 -762626.83 0 -762626.83 1986687.1 705.0451 343.38738 238.04869 269.7024 4.054637 14.510797 100 132192 0 428.76906 -762626.83 0 -762626.83 1986687.1 704.97668 343.34447 237.98603 269.68012 4.0930952 14.478236 101 132192 0 428.78364 -762626.83 0 -762626.83 1986687.1 705.0258 343.41428 237.91085 269.72864 4.1001736 14.462386 102 132192 0 428.75564 -762626.84 0 -762626.84 1986687.1 705.05878 343.4048 237.80335 269.77778 4.1235566 14.464274 103 132192 0 428.72198 -762626.84 0 -762626.84 1986687.1 705.02666 343.34958 237.78971 269.7436 4.116171 14.472713 104 132192 0 428.69716 -762626.84 0 -762626.84 1986687.1 704.94478 343.29075 237.85596 269.66902 4.0937498 14.475206 105 132192 0 428.6571 -762626.84 0 -762626.84 1986687.1 704.87335 343.20952 237.88843 269.64655 4.0886756 14.491241 106 132192 0 428.6299 -762626.84 0 -762626.84 1986687.1 704.8824 343.16501 237.84229 269.69305 4.0947401 14.497953 107 132192 0 428.57794 -762626.85 0 -762626.85 1986687.1 704.85547 343.11801 237.76035 269.70948 4.1215855 14.468919 108 132192 0 428.50851 -762626.85 0 -762626.85 1986687.1 704.75898 343.05353 237.71303 269.64762 4.1398892 14.481698 109 132192 0 428.42341 -762626.85 0 -762626.85 1986687.1 704.75392 342.9534 237.5629 269.62254 4.0854426 14.511146 110 132192 0 428.35263 -762626.86 0 -762626.86 1986687.1 704.8116 342.92367 237.32263 269.75667 4.0876986 14.496767 111 132192 0 428.27169 -762626.87 0 -762626.87 1986687.1 704.6897 342.91017 237.21521 269.77719 4.1277473 14.482301 112 132192 0 428.08664 -762626.88 0 -762626.88 1986687.1 704.46777 342.64848 237.14367 269.70802 4.1271176 14.439545 113 132192 0 427.83343 -762626.89 0 -762626.89 1986687.1 704.26447 342.25575 236.98007 269.70045 4.0863535 14.457192 114 132192 0 427.44267 -762626.91 0 -762626.91 1986687.1 703.85248 341.77821 236.69733 269.64984 4.0125504 14.547118 115 132192 0 427.24919 -762626.93 0 -762626.93 1986687.1 703.62184 341.66853 236.45718 269.6458 4.0243574 14.510827 116 132192 0 427.2186 -762626.93 0 -762626.93 1986687.1 703.68237 341.68646 236.28698 269.73665 4.0637426 14.457719 117 132192 0 427.20336 -762626.94 0 -762626.94 1986687.1 703.70665 341.70421 236.19923 269.75627 4.0849387 14.453434 118 132192 0 427.16082 -762626.94 0 -762626.94 1986687.1 703.71461 341.69882 236.06904 269.75212 4.1025143 14.455183 119 132192 0 427.11316 -762626.94 0 -762626.94 1986687.1 703.71693 341.67901 235.94354 269.74883 4.1005535 14.459034 120 132192 0 427.09253 -762626.94 0 -762626.94 1986687.1 703.68507 341.64327 235.94924 269.74223 4.0875595 14.468532 121 132192 0 427.0743 -762626.94 0 -762626.94 1986687.1 703.64563 341.6043 235.97297 269.72177 4.0888618 14.472657 122 132192 0 427.04877 -762626.95 0 -762626.95 1986687.1 703.58021 341.54233 236.02376 269.67796 4.0901614 14.479917 123 132192 0 427.02157 -762626.95 0 -762626.95 1986687.1 703.52079 341.48148 236.06245 269.64142 4.0939342 14.485402 124 132192 0 427.01788 -762626.95 0 -762626.95 1986687.1 703.5367 341.49015 236.02678 269.65909 4.0971738 14.482196 125 132192 0 427.01065 -762626.95 0 -762626.95 1986687.1 703.56363 341.50941 235.9589 269.67555 4.098347 14.480747 126 132192 0 426.99516 -762626.95 0 -762626.95 1986687.1 703.58349 341.51896 235.88304 269.68402 4.1007491 14.481003 127 132192 0 426.97637 -762626.95 0 -762626.95 1986687.1 703.55777 341.48808 235.88327 269.67223 4.102244 14.48387 128 132192 0 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-762627.34 1986687.1 697.95067 327.94846 222.64648 269.24542 4.10461 14.591434 695 132192 0 416.18166 -762627.34 0 -762627.34 1986687.1 697.95084 327.94778 222.64635 269.24554 4.1046692 14.591538 696 132192 0 416.1814 -762627.34 0 -762627.34 1986687.1 697.95109 327.94687 222.64623 269.24556 4.1048104 14.591601 697 132192 0 416.18135 -762627.34 0 -762627.34 1986687.1 697.95108 327.94679 222.64617 269.24549 4.1048382 14.591562 698 132192 0 416.18099 -762627.34 0 -762627.34 1986687.1 697.95082 327.94693 222.64522 269.2455 4.1048557 14.591426 699 132192 0 416.18059 -762627.34 0 -762627.34 1986687.1 697.95058 327.94685 222.64435 269.24564 4.1048523 14.59147 700 132192 0 416.18035 -762627.34 0 -762627.34 1986687.1 697.95038 327.9466 222.64406 269.2456 4.1048444 14.591557 701 132192 0 416.18017 -762627.34 0 -762627.34 1986687.1 697.95015 327.9462 222.64415 269.24531 4.1048459 14.591592 702 132192 0 416.17969 -762627.34 0 -762627.34 1986687.1 697.94995 327.94533 222.64378 269.24536 4.1048744 14.591708 703 132192 0 416.17935 -762627.34 0 -762627.34 1986687.1 697.9498 327.94468 222.64357 269.24529 4.1049079 14.591741 704 132192 0 416.17929 -762627.34 0 -762627.34 1986687.1 697.94977 327.94454 222.64357 269.24515 4.1049248 14.591691 705 132192 0 416.17918 -762627.34 0 -762627.34 1986687.1 697.94987 327.94449 222.64319 269.2452 4.1049258 14.591619 706 132192 0 416.17903 -762627.34 0 -762627.34 1986687.1 697.94998 327.94446 222.64265 269.24547 4.1049093 14.591621 707 132192 0 416.17884 -762627.34 0 -762627.34 1986687.1 697.94999 327.94434 222.64219 269.24563 4.1048878 14.591622 708 132192 0 416.17742 -762627.34 0 -762627.34 1986687.1 697.94972 327.9431 222.63945 269.24616 4.1047786 14.591582 709 132192 0 416.17646 -762627.34 0 -762627.34 1986687.1 697.94939 327.94196 222.63804 269.2461 4.1047792 14.591587 710 132192 0 416.17521 -762627.34 0 -762627.34 1986687.1 697.94886 327.94004 222.63674 269.24578 4.1049209 14.591704 711 132192 0 416.17387 -762627.34 0 -762627.34 1986687.1 697.94839 327.938 222.63521 269.24588 4.1050519 14.591776 712 132192 0 416.17223 -762627.34 0 -762627.34 1986687.1 697.94752 327.93533 222.63385 269.2454 4.1050352 14.59166 713 132192 0 416.17061 -762627.34 0 -762627.34 1986687.1 697.94675 327.93274 222.63235 269.24505 4.1049633 14.59165 714 132192 0 416.16832 -762627.34 0 -762627.34 1986687.1 697.94636 327.92951 222.6291 269.24563 4.1048785 14.591931 715 132192 0 416.16631 -762627.34 0 -762627.34 1986687.1 697.94625 327.92685 222.62582 269.24629 4.104835 14.592018 716 132192 0 416.16591 -762627.34 0 -762627.34 1986687.1 697.94633 327.92653 222.62488 269.24635 4.1048703 14.591768 717 132192 0 416.16577 -762627.34 0 -762627.34 1986687.1 697.94632 327.9265 222.62449 269.24645 4.1049051 14.59174 718 132192 0 416.16556 -762627.34 0 -762627.34 1986687.1 697.94622 327.92642 222.62403 269.24644 4.1049477 14.591724 719 132192 0 416.16521 -762627.34 0 -762627.34 1986687.1 697.94608 327.92628 222.62326 269.2465 4.1049838 14.591727 720 132192 0 416.1651 -762627.34 0 -762627.34 1986687.1 697.94606 327.92618 222.62306 269.24659 4.1049497 14.591763 721 132192 0 416.16486 -762627.34 0 -762627.34 1986687.1 697.9459 327.92582 222.62287 269.24655 4.1048775 14.591818 722 132192 0 416.1644 -762627.34 0 -762627.34 1986687.1 697.94544 327.92495 222.62281 269.24617 4.1048045 14.591857 723 132192 0 416.16423 -762627.34 0 -762627.34 1986687.1 697.94542 327.92469 222.62257 269.24625 4.1048445 14.591824 724 132192 0 416.16419 -762627.34 0 -762627.34 1986687.1 697.94553 327.92469 222.62235 269.24638 4.1048939 14.591772 725 132192 0 416.16406 -762627.34 0 -762627.34 1986687.1 697.94571 327.92463 222.62182 269.24658 4.1049749 14.591702 726 132192 0 416.16367 -762627.34 0 -762627.34 1986687.1 697.94576 327.92422 222.62102 269.24674 4.1049919 14.591746 727 132192 0 416.16285 -762627.34 0 -762627.34 1986687.1 697.94568 327.92326 222.61962 269.24693 4.1049452 14.591861 728 132192 0 416.15375 -762627.34 0 -762627.34 1986687.1 697.94372 327.91228 222.60525 269.2487 4.1043939 14.592095 729 132192 0 416.1378 -762627.34 0 -762627.34 1986687.1 697.93992 327.89233 222.58114 269.25129 4.1041213 14.592537 730 132192 0 416.11558 -762627.34 0 -762627.34 1986687.1 697.93315 327.86079 222.55282 269.25056 4.1060892 14.59176 731 132192 0 416.09506 -762627.34 0 -762627.34 1986687.1 697.92673 327.83214 222.5263 269.25081 4.1070191 14.591178 732 132192 0 416.09042 -762627.34 0 -762627.34 1986687.1 697.92489 327.82676 222.51962 269.25221 4.1056584 14.591763 733 132192 0 416.08941 -762627.34 0 -762627.34 1986687.1 697.92403 327.82549 222.51872 269.252 4.1050335 14.59222 734 132192 0 416.08922 -762627.34 0 -762627.34 1986687.1 697.92398 327.82527 222.51842 269.25209 4.1048865 14.592349 735 132192 0 416.08901 -762627.34 0 -762627.34 1986687.1 697.92397 327.82503 222.51804 269.25222 4.1047483 14.59246 736 132192 0 416.08906 -762627.34 0 -762627.34 1986687.1 697.9241 327.82506 222.51801 269.25226 4.1048687 14.592356 737 132192 0 416.08899 -762627.34 0 -762627.34 1986687.1 697.92422 327.82491 222.51782 269.25226 4.1049883 14.592316 738 132192 0 416.08864 -762627.34 0 -762627.34 1986687.1 697.92422 327.82438 222.51731 269.25226 4.1049853 14.592395 739 132192 0 416.08739 -762627.34 0 -762627.34 1986687.1 697.92398 327.82276 222.51544 269.25252 4.104766 14.592604 740 132192 0 416.08519 -762627.34 0 -762627.34 1986687.1 697.92348 327.81994 222.51213 269.25287 4.1044447 14.592971 741 132192 0 416.08328 -762627.34 0 -762627.34 1986687.1 697.923 327.81747 222.50936 269.25286 4.104464 14.593209 742 132192 0 416.08147 -762627.34 0 -762627.34 1986687.1 697.92285 327.81473 222.50683 269.2522 4.1054957 14.592832 743 132192 0 416.08059 -762627.34 0 -762627.34 1986687.1 697.92291 327.81343 222.50545 269.25218 4.1059207 14.592546 744 132192 0 416.07919 -762627.34 0 -762627.34 1986687.1 697.92237 327.81194 222.50327 269.25259 4.1055426 14.59286 745 132192 0 416.07809 -762627.34 0 -762627.34 1986687.1 697.9217 327.81079 222.50176 269.25266 4.105152 14.593182 746 132192 0 416.07765 -762627.34 0 -762627.34 1986687.1 697.92129 327.81015 222.50152 269.25219 4.1052191 14.593041 747 132192 0 416.07738 -762627.34 0 -762627.34 1986687.1 697.92134 327.80969 222.50111 269.25218 4.1055 14.592708 748 132192 0 416.07646 -762627.34 0 -762627.34 1986687.1 697.92157 327.80853 222.49929 269.25299 4.1058581 14.592293 749 132192 0 416.07538 -762627.34 0 -762627.34 1986687.1 697.92103 327.80718 222.49794 269.25324 4.1056524 14.592383 750 132192 0 416.0748 -762627.34 0 -762627.34 1986687.1 697.9204 327.80641 222.49759 269.25307 4.1052899 14.592604 751 132192 0 416.07459 -762627.34 0 -762627.34 1986687.1 697.92016 327.8061 222.49749 269.25306 4.1050941 14.592724 752 132192 0 416.07456 -762627.34 0 -762627.34 1986687.1 697.92016 327.80594 222.49757 269.25314 4.1050606 14.592726 753 132192 0 416.07459 -762627.34 0 -762627.34 1986687.1 697.92023 327.80569 222.49787 269.2532 4.1051463 14.59264 754 132192 0 416.07454 -762627.34 0 -762627.34 1986687.1 697.9202 327.80546 222.49794 269.25324 4.1052401 14.592591 755 132192 0 416.07424 -762627.34 0 -762627.34 1986687.1 697.92013 327.80495 222.49764 269.2534 4.1053144 14.592535 756 132192 0 416.07365 -762627.34 0 -762627.34 1986687.1 697.91997 327.80417 222.49682 269.25353 4.1051937 14.592514 757 132192 0 416.07313 -762627.34 0 -762627.34 1986687.1 697.91953 327.80364 222.49622 269.25333 4.1050284 14.592623 758 132192 0 416.07244 -762627.34 0 -762627.34 1986687.1 697.91903 327.80302 222.49526 269.25322 4.104852 14.592729 759 132192 0 416.07235 -762627.34 0 -762627.34 1986687.1 697.91917 327.80299 222.49489 269.25346 4.1049187 14.592638 760 132192 0 416.07233 -762627.34 0 -762627.34 1986687.1 697.91921 327.80299 222.49479 269.25351 4.1049682 14.592588 761 132192 0 416.07232 -762627.34 0 -762627.34 1986687.1 697.91913 327.80296 222.49487 269.2534 4.104969 14.592601 762 132192 0 416.07229 -762627.34 0 -762627.34 1986687.1 697.91903 327.80285 222.49497 269.25325 4.1049803 14.592612 763 132192 0 416.07221 -762627.34 0 -762627.34 1986687.1 697.91908 327.80272 222.49483 269.25332 4.104985 14.592597 764 132192 0 416.07206 -762627.34 0 -762627.34 1986687.1 697.91912 327.80249 222.49456 269.25339 4.1049601 14.592601 765 132192 0 416.07113 -762627.34 0 -762627.34 1986687.1 697.91922 327.8011 222.49306 269.25355 4.1048268 14.59267 766 132192 0 416.07056 -762627.34 0 -762627.34 1986687.1 697.91936 327.80025 222.49207 269.25369 4.1048262 14.59266 767 132192 0 416.06993 -762627.34 0 -762627.34 1986687.1 697.91956 327.79936 222.49086 269.25381 4.1048783 14.592632 768 132192 0 416.06936 -762627.34 0 -762627.34 1986687.1 697.91967 327.79865 222.48976 269.25391 4.1048905 14.592643 769 132192 0 416.06929 -762627.34 0 -762627.34 1986687.1 697.91963 327.79865 222.48959 269.25404 4.1048649 14.592662 770 132192 0 416.06923 -762627.34 0 -762627.34 1986687.1 697.91957 327.7986 222.4895 269.25407 4.104861 14.592668 771 132192 0 416.06896 -762627.34 0 -762627.34 1986687.1 697.91921 327.79833 222.48934 269.25399 4.1048845 14.592687 772 132192 0 416.0685 -762627.34 0 -762627.34 1986687.1 697.91852 327.79785 222.48912 269.25381 4.1049666 14.592708 773 132192 0 416.06805 -762627.34 0 -762627.34 1986687.1 697.9179 327.79738 222.48887 269.25366 4.1050714 14.59271 774 132192 0 416.06804 -762627.34 0 -762627.34 1986687.1 697.91792 327.79736 222.48884 269.25367 4.1050783 14.592705 775 132192 0 416.06799 -762627.34 0 -762627.34 1986687.1 697.91806 327.79722 222.48871 269.25369 4.1051012 14.592685 776 132192 0 416.06794 -762627.34 0 -762627.34 1986687.1 697.91814 327.79707 222.48861 269.25368 4.1050614 14.592693 777 132192 0 416.06782 -762627.34 0 -762627.34 1986687.1 697.91827 327.7968 222.4884 269.25367 4.1049911 14.592702 778 132192 0 416.06776 -762627.34 0 -762627.34 1986687.1 697.91829 327.7967 222.48829 269.25369 4.104981 14.5927 779 132192 0 416.06776 -762627.34 0 -762627.34 1986687.1 697.91829 327.7967 222.48829 269.25369 4.104981 14.5927 Loop time of 2678.33 on 2 procs for 779 steps with 132192 atoms 99.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -762617.831067688 -762627.335708725 -762627.335708725 Force two-norm initial, final = 9.337802 0.0013109651 Force max component initial, final = 0.57713523 2.488008e-05 Final line search alpha, max atom move = 0.00390625 9.7187812e-08 Iterations, force evaluations = 779 3400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2650.3 | 2656.1 | 2661.9 | 11.3 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 12.838 | 18.648 | 24.458 | 134.5 | 0.70 Output | 0.46062 | 0.47052 | 0.48041 | 1.4 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.078 | | | 0.11 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 42043.5 ave 42045 max 42042 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: 9.25276e+06 ave 9.25279e+06 max 9.25272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 18505512 Ave neighs/atom = 139.98965 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 41 62 13 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 : 779 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) = 66.04 | 66.04 | 66.04 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 779 132192 0 416.06776 -762627.34 0 -762627.34 1986687.1 697.91829 327.7967 222.48829 269.25369 4.104981 14.5927 780 132192 0 -99.77619 -762627.4 0 -762627.4 1987042.4 126.78172 -168.34723 -257.76305 266.61444 -7.0280498 -3.1069292 781 132192 0 -49.037781 -762627.45 0 -762627.45 1987007.2 34.345325 -67.525261 -113.93341 255.47482 27.248066 3.5242313 782 132192 0 13.061402 -762627.45 0 -762627.45 1986964.4 81.583231 -1.2383836 -41.160642 247.97739 -31.549992 -11.681131 783 132192 0 78.019553 -762627.48 0 -762627.48 1986919.5 91.698343 78.456268 63.904047 216.78052 35.684834 24.408116 784 132192 0 -8.0398628 -762627.49 0 -762627.49 1986978.7 -34.570839 2.7443473 7.7069037 183.61335 -24.481374 -5.2776653 785 132192 0 -47.523085 -762627.51 0 -762627.51 1987005.8 -89.003958 -34.238004 -19.327293 146.65794 31.71646 3.8685536 786 132192 0 -20.16646 -762627.52 0 -762627.52 1986986.9 -64.22152 -7.793925 11.516066 107.98554 10.263287 -5.9460938 787 132192 0 10.033048 -762627.52 0 -762627.52 1986966.1 -22.148402 19.090888 33.156659 101.33927 -14.352201 -3.3357536 788 132192 0 16.646424 -762627.52 0 -762627.52 1986961.5 5.0687163 19.908853 24.961704 88.43386 10.824894 13.015034 789 132192 0 -26.345286 -762627.52 0 -762627.52 1986991.1 -6.2054837 -31.64441 -41.185965 64.209814 -21.145326 -12.598039 790 132192 0 -36.713462 -762627.53 0 -762627.53 1986998.3 8.5321075 -48.655838 -70.016655 40.869424 -9.8159433 -16.585443 791 132192 0 -7.2318586 -762627.53 0 -762627.53 1986977.9 32.846671 -17.612134 -36.930113 40.051394 5.8688215 -2.5855138 792 132192 0 17.777381 -762627.53 0 -762627.53 1986960.7 40.439464 12.596642 0.29603649 39.074665 -15.84877 0.92548657 793 132192 0 21.338103 -762627.53 0 -762627.53 1986958.2 9.744822 26.085641 28.183848 36.19881 3.1822578 15.200479 794 132192 0 -9.8807176 -762627.53 0 -762627.53 1986979.7 -32.330513 -2.3444193 5.0327794 32.959212 -0.60705489 -0.3909591 795 132192 0 11.163264 -762627.53 0 -762627.53 1986965.2 -1.7500628 14.43067 20.809186 21.935246 1.2846823 -12.356156 796 132192 0 -6.9361899 -762627.53 0 -762627.53 1986977.7 -5.3462432 -8.8581142 -6.6042124 9.9776443 1.6952188 9.6799595 797 132192 0 -6.3674347 -762627.53 0 -762627.53 1986977.3 -1.58981 -9.2429048 -8.2695892 7.0637517 -1.1179808 8.7348259 798 132192 0 -0.34794498 -762627.53 0 -762627.53 1986973.1 3.7121301 -2.7351809 -2.0207841 6.9733635 -0.55423634 2.0375142 799 132192 0 0.35745097 -762627.53 0 -762627.53 1986972.6 3.1299944 -1.1630856 -0.89455591 6.7047779 0.73002999 -1.1186813 800 132192 0 -0.2709965 -762627.53 0 -762627.53 1986973.1 -0.42237955 0.15841189 -0.54902183 5.8126384 -1.9891108 -1.6990911 801 132192 0 -0.43101018 -762627.53 0 -762627.53 1986973.2 -2.8999438 1.4848141 0.1220992 4.8443122 0.46564713 0.56461674 802 132192 0 1.5984351 -762627.53 0 -762627.53 1986971.8 -1.7182025 3.7618526 2.7516552 2.5139233 -0.69387015 0.36701465 803 132192 0 -1.1247286 -762627.53 0 -762627.53 1986973.6 -3.5441151 0.27247629 -0.10254705 1.1984317 1.3078775 0.096647832 804 132192 0 -2.2885582 -762627.53 0 -762627.53 1986974.4 -3.3024476 -1.9518864 -1.6113405 -0.17553511 0.36614743 -0.82590789 805 132192 0 -0.33357971 -762627.53 0 -762627.53 1986973.1 -1.0912096 -0.13040442 0.22087484 -0.29728415 -0.14642293 -0.37232543 806 132192 0 -0.10241736 -762627.53 0 -762627.53 1986972.9 -0.77662359 0.075650147 0.39372138 -0.30415315 0.062098933 -0.11805351 807 132192 0 0.12025272 -762627.53 0 -762627.53 1986972.8 -0.31812855 0.22917684 0.44970986 -0.31913349 -0.12799941 0.057565122 808 132192 0 -0.013144433 -762627.53 0 -762627.53 1986972.9 -0.1634082 0.012475995 0.1114989 -0.32859076 0.21402268 0.14594048 809 132192 0 -0.12286971 -762627.53 0 -762627.53 1986973 0.011562092 -0.17737441 -0.20279681 -0.33077513 0.179079 0.049101238 810 132192 0 -0.063733636 -762627.53 0 -762627.53 1986972.9 0.059845695 -0.11353223 -0.13751438 -0.32426745 0.030670311 0.0004372491 811 132192 0 -0.0015760242 -762627.53 0 -762627.53 1986972.9 0.10057444 -0.042671218 -0.062631297 -0.3116944 -0.019628622 -0.0098940248 812 132192 0 0.043686528 -762627.53 0 -762627.53 1986972.8 0.067987486 0.033238475 0.029833623 -0.26281881 0.065797799 0.033958475 813 132192 0 0.024487055 -762627.53 0 -762627.53 1986972.9 -0.015546888 0.03921453 0.049793524 -0.2154956 -0.010831635 0.0050378971 814 132192 0 -0.1787554 -762627.53 0 -762627.53 1986973 -0.22225164 -0.16752211 -0.14649245 -0.13782536 0.073111359 -0.020277197 815 132192 0 -0.22202978 -762627.53 0 -762627.53 1986973 -0.26303127 -0.21579186 -0.18726622 -0.060974407 0.052073173 -0.050089677 816 132192 0 0.12190203 -762627.53 0 -762627.53 1986972.8 0.091816121 0.12582671 0.14806325 -0.050052229 -0.076831778 -0.013391958 817 132192 0 0.12190203 -762627.53 0 -762627.53 1986972.8 0.091816121 0.12582671 0.14806325 -0.050052229 -0.076831778 -0.013391958 Loop time of 183.984 on 2 procs for 38 steps with 132192 atoms 99.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -762627.33570872 -762627.52951488 -762627.52951488 Force two-norm initial, final = 1021.818 0.54360744 Force max component initial, final = 865.41356 0.46687919 Final line search alpha, max atom move = 2.6146017e-08 1.2207031e-08 Iterations, force evaluations = 38 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.29 | 181.68 | 182.06 | 2.9 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.95318 | 1.34 | 1.7268 | 33.4 | 0.73 Output | 0.020115 | 0.020533 | 0.020951 | 0.3 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9449 | | | 0.51 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 41820 ave 41829 max 41811 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: 9.25322e+06 ave 9.25322e+06 max 9.25322e+06 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18506448 Ave neighs/atom = 139.99673 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:47:46