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_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (195.47394 296.18073 59.112733) with tilt (0 -0.407026 0) 2 by 2 by 1 MPI processor grid reading atoms ... 249480 atoms reading velocities ... 249480 velocities read_data CPU = 0.909 seconds Changing box ... triclinic box = (0 0 0) to (195.47394 296.18073 59.112733) with tilt (0 -0.407026 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_306597220004_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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 45 67 14 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) = 71.97 | 72.37 | 72.76 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 249480 0 177.21127 -1434214.9 0 -1434214.9 3422367.9 728.14439 351.17143 -547.68201 214.58272 7.6718748 -2.8120306 1 249480 0 183.49252 -1434221.2 0 -1434221.2 3422367.9 720.12814 344.49902 -514.14958 214.61862 7.3960524 -2.7337297 2 249480 0 185.5206 -1434225.8 0 -1434225.8 3422367.9 715.57745 336.91939 -495.93504 223.66139 3.7510611 -0.52830519 3 249480 0 188.20304 -1434228.3 0 -1434228.3 3422367.9 706.90891 326.44256 -468.74234 227.98981 1.4350577 1.0971894 4 249480 0 185.20639 -1434231.2 0 -1434231.2 3422367.9 697.66911 308.82302 -450.87297 243.5549 -5.7984407 6.1405394 5 249480 0 179.43525 -1434232.3 0 -1434232.3 3422367.9 693.42327 299.75932 -454.87684 251.16019 -10.033445 8.2351168 6 249480 0 171.86108 -1434233.6 0 -1434233.6 3422367.9 682.40854 281.58239 -448.40767 261.93798 -17.627569 12.06338 7 249480 0 167.8261 -1434234 0 -1434234 3422367.9 678.9101 273.7633 -449.19511 268.64348 -21.119574 13.374433 8 249480 0 166.42874 -1434234.7 0 -1434234.7 3422367.9 678.44915 272.7867 -451.94963 269.83662 -21.40076 12.839311 9 249480 0 167.50115 -1434235 0 -1434235 3422367.9 676.46212 271.8743 -445.83296 269.03973 -21.532839 12.29541 10 249480 0 166.535 -1434235.4 0 -1434235.4 3422367.9 674.37001 270.31252 -445.07753 270.23464 -22.212451 11.932651 11 249480 0 163.15358 -1434235.8 0 -1434235.8 3422367.9 671.49523 267.86291 -449.89739 272.84972 -22.354706 11.898397 12 249480 0 161.07853 -1434236.1 0 -1434236.1 3422367.9 667.93717 265.21384 -449.9154 274.76414 -22.252505 11.748692 13 249480 0 155.66494 -1434236.5 0 -1434236.5 3422367.9 659.23331 260.19088 -452.42936 282.88032 -21.789987 11.165763 14 249480 0 151.07201 -1434236.7 0 -1434236.7 3422367.9 649.67406 254.99508 -451.45311 291.48804 -20.653412 10.590115 15 249480 0 150.03167 -1434237.1 0 -1434237.1 3422367.9 645.69987 252.80081 -448.40569 293.43264 -21.200851 9.7232774 16 249480 0 149.30186 -1434237.6 0 -1434237.6 3422367.9 643.03194 252.10597 -447.23234 294.66044 -23.041589 7.7099327 17 249480 0 149.13123 -1434237.8 0 -1434237.8 3422367.9 641.63233 252.00722 -446.24585 295.4057 -24.171228 6.4402814 18 249480 0 148.58088 -1434238.1 0 -1434238.1 3422367.9 638.1383 252.04708 -444.44273 297.58744 -26.11348 3.0322849 19 249480 0 146.56168 -1434238.4 0 -1434238.4 3422367.9 631.23599 251.93108 -443.48204 303.82875 -29.512289 -4.6989162 20 249480 0 144.1273 -1434238.7 0 -1434238.7 3422367.9 623.80385 251.11339 -442.53535 311.05502 -32.730421 -14.881918 21 249480 0 141.90025 -1434239.1 0 -1434239.1 3422367.9 617.24427 250.34987 -441.8934 314.70212 -34.040674 -18.915017 22 249480 0 138.00439 -1434239.7 0 -1434239.7 3422367.9 606.45731 249.05231 -441.49645 321.33282 -35.624336 -23.90872 23 249480 0 136.28315 -1434240.1 0 -1434240.1 3422367.9 602.14932 248.90006 -442.19993 324.93253 -35.80203 -25.995227 24 249480 0 135.42897 -1434240.4 0 -1434240.4 3422367.9 594.2813 249.92061 -437.91501 329.97559 -35.979304 -29.9676 25 249480 0 133.07163 -1434240.8 0 -1434240.8 3422367.9 581.88522 249.8692 -432.53952 341.98734 -35.268839 -37.343466 26 249480 0 130.9642 -1434241.2 0 -1434241.2 3422367.9 578.36349 248.27498 -433.74586 346.15335 -35.08829 -38.721656 27 249480 0 128.69334 -1434241.6 0 -1434241.6 3422367.9 575.02103 246.60316 -435.54418 347.63622 -35.58186 -39.250607 28 249480 0 127.47813 -1434241.7 0 -1434241.7 3422367.9 573.21046 245.96148 -436.73755 349.21787 -35.91033 -39.664444 29 249480 0 126.02544 -1434241.9 0 -1434241.9 3422367.9 568.76647 244.40788 -435.09804 353.60296 -36.270234 -41.035558 30 249480 0 125.0301 -1434242 0 -1434242 3422367.9 565.44874 243.51699 -433.87543 357.58393 -36.024177 -42.130765 31 249480 0 124.06926 -1434242.2 0 -1434242.2 3422367.9 560.70103 243.82114 -432.31437 363.30845 -35.049514 -42.378207 32 249480 0 123.43172 -1434242.4 0 -1434242.4 3422367.9 554.08508 244.11656 -427.90647 370.90328 -33.507749 -42.938815 33 249480 0 122.83792 -1434242.6 0 -1434242.6 3422367.9 550.35448 244.03569 -425.87642 373.68176 -32.902449 -43.674416 34 249480 0 121.32269 -1434242.8 0 -1434242.8 3422367.9 545.66638 244.29103 -425.98934 377.52544 -32.253477 -44.368705 35 249480 0 120.25423 -1434242.9 0 -1434242.9 3422367.9 542.38293 244.86852 -426.48877 379.9565 -31.999036 -44.80709 36 249480 0 119.72134 -1434243 0 -1434243 3422367.9 540.1457 245.57862 -426.56028 381.707 -32.025802 -45.32176 37 249480 0 118.699 -1434243.2 0 -1434243.2 3422367.9 534.03094 248.13697 -426.07092 386.78939 -32.303676 -46.742761 38 249480 0 116.84089 -1434243.6 0 -1434243.6 3422367.9 515.81974 254.16749 -419.46455 400.70513 -32.899475 -50.759376 39 249480 0 112.22736 -1434244.1 0 -1434244.1 3422367.9 483.86022 258.66667 -405.84482 431.11055 -32.852788 -58.401553 40 249480 0 108.55715 -1434245 0 -1434245 3422367.9 471.1386 255.21311 -400.68027 447.57747 -32.294958 -61.461815 41 249480 0 104.64395 -1434246.1 0 -1434246.1 3422367.9 467.47794 253.11757 -406.66364 450.24475 -31.622231 -61.43518 42 249480 0 102.90028 -1434246.5 0 -1434246.5 3422367.9 463.5602 252.44366 -407.30301 452.345 -30.61513 -61.301628 43 249480 0 101.58832 -1434246.7 0 -1434246.7 3422367.9 461.64553 251.82978 -408.71035 454.8153 -29.813837 -61.104495 44 249480 0 100.51526 -1434246.9 0 -1434246.9 3422367.9 458.13489 250.80682 -407.39594 457.96044 -28.763136 -60.99602 45 249480 0 100.38876 -1434246.9 0 -1434246.9 3422367.9 456.67459 250.45807 -405.96637 459.25401 -28.66159 -61.122654 46 249480 0 99.294743 -1434247.1 0 -1434247.1 3422367.9 453.0925 249.33033 -404.53861 464.07866 -28.49863 -61.347536 47 249480 0 98.070234 -1434247.3 0 -1434247.3 3422367.9 446.63547 247.67781 -400.10258 471.49441 -28.385792 -61.873308 48 249480 0 95.296384 -1434247.6 0 -1434247.6 3422367.9 434.60289 244.2534 -392.96714 487.75787 -28.240473 -62.256206 49 249480 0 92.167983 -1434247.8 0 -1434247.8 3422367.9 424.32543 238.7659 -386.58738 504.68278 -27.675358 -62.097811 50 249480 0 91.5536 -1434247.9 0 -1434247.9 3422367.9 423.71043 238.70631 -387.75594 505.19569 -27.564693 -62.195039 51 249480 0 91.276633 -1434248 0 -1434248 3422367.9 422.87262 240.84809 -389.89082 504.84348 -27.266379 -62.27417 52 249480 0 91.471768 -1434248.1 0 -1434248.1 3422367.9 422.11677 243.37524 -391.0767 503.96703 -27.144123 -62.300367 53 249480 0 91.929187 -1434248.2 0 -1434248.2 3422367.9 421.5595 244.77053 -390.54248 503.10182 -27.400137 -62.349308 54 249480 0 91.70205 -1434248.3 0 -1434248.3 3422367.9 421.31851 244.62543 -390.83779 503.24755 -27.629281 -62.492694 55 249480 0 91.622379 -1434248.3 0 -1434248.3 3422367.9 420.89541 244.47798 -390.50625 503.29496 -27.938386 -62.657493 56 249480 0 91.596591 -1434248.3 0 -1434248.3 3422367.9 420.52732 244.47537 -390.21292 503.40017 -28.194219 -62.78748 57 249480 0 91.278967 -1434248.4 0 -1434248.4 3422367.9 419.55078 244.46551 -390.17939 503.98595 -28.703313 -63.154585 58 249480 0 90.49701 -1434248.5 0 -1434248.5 3422367.9 417.11128 244.5877 -390.20795 505.6061 -29.650269 -63.825851 59 249480 0 88.938305 -1434248.6 0 -1434248.6 3422367.9 412.25796 244.85167 -390.29472 509.38106 -31.23784 -64.848971 60 249480 0 87.655123 -1434248.6 0 -1434248.6 3422367.9 408.11436 245.01586 -390.16485 512.83617 -32.475867 -65.622807 61 249480 0 87.596095 -1434248.7 0 -1434248.7 3422367.9 407.84641 244.77333 -389.83145 513.05663 -32.412399 -65.556373 62 249480 0 87.681278 -1434248.8 0 -1434248.8 3422367.9 407.61867 243.89131 -388.46614 513.84712 -31.955862 -64.989133 63 249480 0 87.674197 -1434248.8 0 -1434248.8 3422367.9 407.48745 243.30277 -387.76763 514.50989 -31.638108 -64.583816 64 249480 0 87.531334 -1434248.9 0 -1434248.9 3422367.9 407.37351 243.18805 -387.96755 514.80411 -31.580545 -64.544727 65 249480 0 87.364539 -1434248.9 0 -1434248.9 3422367.9 407.28715 242.9517 -388.14524 515.29137 -31.48022 -64.469188 66 249480 0 87.220788 -1434248.9 0 -1434248.9 3422367.9 407.16691 242.59447 -388.09903 515.90253 -31.3492 -64.379107 67 249480 0 86.847896 -1434249 0 -1434249 3422367.9 406.82055 241.21595 -387.49282 517.7691 -30.915052 -64.05343 68 249480 0 86.487062 -1434249 0 -1434249 3422367.9 406.3917 239.56073 -386.49125 519.53524 -30.504007 -63.708766 69 249480 0 86.061105 -1434249 0 -1434249 3422367.9 405.78771 237.53024 -385.13463 521.65825 -30.050251 -63.333423 70 249480 0 85.540975 -1434249.1 0 -1434249.1 3422367.9 404.91057 235.47424 -383.76189 524.32293 -29.642835 -62.974062 71 249480 0 84.688991 -1434249.1 0 -1434249.1 3422367.9 403.84973 234.49258 -384.27533 527.08306 -29.577072 -63.04474 72 249480 0 83.928829 -1434249.2 0 -1434249.2 3422367.9 402.12726 233.4686 -383.80938 529.80128 -29.731473 -63.568083 73 249480 0 83.419739 -1434249.3 0 -1434249.3 3422367.9 399.88925 232.29222 -381.92226 531.65446 -30.324086 -64.078934 74 249480 0 82.495102 -1434249.4 0 -1434249.4 3422367.9 397.81686 230.85405 -381.1856 533.41899 -30.995204 -64.511063 75 249480 0 81.929651 -1434249.5 0 -1434249.5 3422367.9 396.91179 230.3743 -381.49714 533.96623 -31.335144 -64.816549 76 249480 0 81.723676 -1434249.6 0 -1434249.6 3422367.9 396.58764 230.42115 -381.83776 534.1039 -31.635455 -64.857486 77 249480 0 81.720958 -1434249.6 0 -1434249.6 3422367.9 396.36492 230.6356 -381.83764 533.86567 -31.874023 -64.952553 78 249480 0 81.570675 -1434249.7 0 -1434249.7 3422367.9 396.18263 230.78563 -382.25624 533.40167 -32.177604 -64.927105 79 249480 0 81.375937 -1434249.7 0 -1434249.7 3422367.9 395.95032 231.03178 -382.85429 532.58397 -32.659144 -64.854348 80 249480 0 81.281043 -1434249.8 0 -1434249.8 3422367.9 395.73838 231.16355 -383.0588 531.92826 -33.050734 -64.850103 81 249480 0 81.233237 -1434249.8 0 -1434249.8 3422367.9 395.73309 231.13337 -383.16675 531.81979 -33.222998 -64.903572 82 249480 0 81.213346 -1434249.8 0 -1434249.8 3422367.9 395.71966 231.10079 -383.18042 531.71337 -33.367122 -64.973436 83 249480 0 81.198759 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532.17471 -34.516333 -65.419961 92 249480 0 80.024884 -1434250 0 -1434250 3422367.9 394.54633 228.6547 -383.12638 532.32655 -34.575213 -65.408275 93 249480 0 79.995156 -1434250 0 -1434250 3422367.9 394.5099 228.64849 -383.17292 532.37665 -34.60312 -65.385157 94 249480 0 79.95691 -1434250 0 -1434250 3422367.9 394.44395 228.6535 -383.22672 532.46899 -34.674646 -65.427318 95 249480 0 79.84472 -1434250 0 -1434250 3422367.9 394.19532 228.5476 -383.20876 532.73842 -34.969287 -65.669888 96 249480 0 79.485715 -1434250.1 0 -1434250.1 3422367.9 393.3279 228.08949 -382.96024 533.62272 -35.903713 -66.143608 97 249480 0 79.140906 -1434250.1 0 -1434250.1 3422367.9 392.58584 227.55097 -382.71409 534.40747 -36.599995 -66.477307 98 249480 0 78.637098 -1434250.2 0 -1434250.2 3422367.9 391.75856 226.63877 -382.48604 535.40846 -37.064623 -66.690943 99 249480 0 77.88735 -1434250.3 0 -1434250.3 3422367.9 390.37241 224.94305 -381.65341 537.07696 -37.596125 -66.37443 100 249480 0 76.482346 -1434250.4 0 -1434250.4 3422367.9 387.74482 221.4726 -379.77038 540.63665 -38.705976 -66.27101 101 249480 0 74.377564 -1434250.5 0 -1434250.5 3422367.9 385.08363 217.12156 -379.0725 545.31633 -40.1991 -65.822599 102 249480 0 72.853086 -1434250.6 0 -1434250.6 3422367.9 383.18993 214.32853 -378.95921 548.2914 -41.481209 -65.862815 103 249480 0 72.519177 -1434250.8 0 -1434250.8 3422367.9 381.92626 214.04104 -378.40976 548.63112 -42.77707 -67.230356 104 249480 0 71.908851 -1434250.9 0 -1434250.9 3422367.9 381.29262 213.48845 -379.05452 549.0638 -43.912085 -68.041387 105 249480 0 71.633747 -1434251 0 -1434251 3422367.9 381.0314 213.12118 -379.25133 549.16885 -44.307168 -68.656022 106 249480 0 71.638483 -1434251 0 -1434251 3422367.9 380.94233 212.94384 -378.97072 549.01677 -44.311093 -68.63638 107 249480 0 71.550728 -1434251 0 -1434251 3422367.9 381.01289 212.63192 -378.99262 548.59584 -43.987749 -68.490661 108 249480 0 71.390735 -1434251.1 0 -1434251.1 3422367.9 381.1648 212.10656 -379.09916 547.95525 -43.518088 -68.148483 109 249480 0 71.209346 -1434251.1 0 -1434251.1 3422367.9 381.20322 211.85949 -379.43468 547.69911 -43.489219 -68.003444 110 249480 0 71.048902 -1434251.1 0 -1434251.1 3422367.9 381.38081 211.75479 -379.98889 547.33828 -43.652248 -68.090432 111 249480 0 71.136965 -1434251.2 0 -1434251.2 3422367.9 381.53023 211.85775 -379.97708 546.92861 -43.910008 -68.204491 112 249480 0 71.176431 -1434251.2 0 -1434251.2 3422367.9 381.59051 211.90145 -379.96267 546.75433 -44.041829 -68.263443 113 249480 0 71.145764 -1434251.2 0 -1434251.2 3422367.9 381.59295 211.88062 -380.03628 546.73564 -44.072228 -68.279006 114 249480 0 71.125333 -1434251.2 0 -1434251.2 3422367.9 381.63723 211.88526 -380.1465 546.61334 -44.184984 -68.330243 115 249480 0 71.174403 -1434251.2 0 -1434251.2 3422367.9 381.73273 211.95596 -380.16548 546.31336 -44.391402 -68.466383 116 249480 0 71.21442 -1434251.2 0 -1434251.2 3422367.9 381.84054 212.0321 -380.22938 545.94055 -44.640352 -68.545009 117 249480 0 71.08797 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-380.34441 556.40501 -52.324076 -70.700144 399 249480 0 59.58288 -1434252 0 -1434252 3422367.9 372.78072 186.31281 -380.34489 556.40492 -52.324151 -70.699889 400 249480 0 59.582753 -1434252 0 -1434252 3422367.9 372.78075 186.31245 -380.34494 556.4049 -52.324141 -70.699806 401 249480 0 59.582492 -1434252 0 -1434252 3422367.9 372.78063 186.31168 -380.34484 556.40502 -52.324363 -70.700244 402 249480 0 59.581005 -1434252 0 -1434252 3422367.9 372.7798 186.30832 -380.3451 556.40527 -52.32524 -70.700476 403 249480 0 59.578977 -1434252 0 -1434252 3422367.9 372.77839 186.30488 -380.34634 556.40546 -52.326043 -70.699501 404 249480 0 59.575676 -1434252 0 -1434252 3422367.9 372.77559 186.30054 -380.3491 556.40658 -52.327087 -70.699711 405 249480 0 59.572678 -1434252 0 -1434252 3422367.9 372.77332 186.29563 -380.35092 556.40781 -52.32764 -70.699537 406 249480 0 59.570561 -1434252 0 -1434252 3422367.9 372.77225 186.29057 -380.35114 556.40898 -52.327479 -70.698922 407 249480 0 59.569668 -1434252 0 -1434252 3422367.9 372.7719 186.28805 -380.35094 556.41027 -52.327059 -70.699832 408 249480 0 59.567376 -1434252 0 -1434252 3422367.9 372.77044 186.28191 -380.35023 556.41354 -52.325597 -70.699868 409 249480 0 59.56567 -1434252 0 -1434252 3422367.9 372.7687 186.27776 -380.34946 556.41601 -52.324296 -70.69891 410 249480 0 59.56468 -1434252 0 -1434252 3422367.9 372.76773 186.27596 -380.34965 556.41784 -52.323286 -70.699233 411 249480 0 59.563322 -1434252 0 -1434252 3422367.9 372.76688 186.27334 -380.35026 556.42044 -52.321149 -70.698777 412 249480 0 59.562788 -1434252 0 -1434252 3422367.9 372.76638 186.27193 -380.34994 556.42174 -52.320081 -70.698683 413 249480 0 59.562764 -1434252 0 -1434252 3422367.9 372.76608 186.27121 -380.349 556.42204 -52.320111 -70.698942 414 249480 0 59.562646 -1434252 0 -1434252 3422367.9 372.766 186.27089 -380.34896 556.42216 -52.3201 -70.698886 415 249480 0 59.562621 -1434252 0 -1434252 3422367.9 372.766 186.27085 -380.34898 556.42218 -52.320095 -70.698869 416 249480 0 59.562576 -1434252 0 -1434252 3422367.9 372.76598 186.27078 -380.34903 556.42221 -52.320086 -70.698841 417 249480 0 59.562576 -1434252 0 -1434252 3422367.9 372.76598 186.27078 -380.34903 556.42221 -52.320086 -70.698841 Loop time of 482.077 on 4 procs for 417 steps with 249480 atoms 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1434214.93517043 -1434251.97371674 -1434251.97371674 Force two-norm initial, final = 12.266292 0.0023633209 Force max component initial, final = 0.82662129 2.7684222e-05 Final line search alpha, max atom move = 0.001953125 5.4070745e-08 Iterations, force evaluations = 417 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 472.93 | 475.91 | 478.27 | 9.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.46 | 4.8049 | 7.7727 | 89.6 | 1.00 Output | 0.23484 | 0.23735 | 0.24461 | 0.9 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.123 | | | 0.23 Nlocal: 62370 ave 62986 max 61754 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 45346 ave 45962 max 44730 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 6.24461e+06 ave 6.31847e+06 max 6.16814e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 24978448 Ave neighs/atom = 100.12205 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 417 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) = 72.36 | 72.66 | 72.76 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 417 249480 0 59.562576 -1434252 0 -1434252 3422367.9 372.76598 186.27078 -380.34903 556.42221 -52.320086 -70.698841 418 249480 0 28.014762 -1434252 0 -1434252 3422408.1 279.62669 122.39479 -317.97719 551.97393 88.644634 46.296944 419 249480 0 -15.271042 -1434252.1 0 -1434252.1 3422463.2 127.88898 22.796932 -196.49904 538.73625 -99.861396 -15.053041 420 249480 0 -48.377734 -1434252.2 0 -1434252.2 3422505.2 -76.374593 -91.680014 22.921406 497.68392 136.33095 66.79463 421 249480 0 -56.362277 -1434252.2 0 -1434252.2 3422515.1 -217.54532 -159.1768 207.63529 446.41316 75.665277 8.9648124 422 249480 0 -26.529988 -1434252.3 0 -1434252.3 3422477 -148.00751 -103.05483 171.47238 418.03384 -103.17198 -48.244811 423 249480 0 95.698293 -1434252.3 0 -1434252.3 3422320.9 159.57866 143.11182 -15.5956 275.41285 -73.645186 53.730726 424 249480 0 74.555955 -1434252.3 0 -1434252.3 3422347.9 139.97496 120.66617 -36.973267 266.35133 7.9791133 47.918383 425 249480 0 -9.1675954 -1434252.3 0 -1434252.3 3422454.6 34.421984 12.546789 -74.471559 252.47299 -46.362152 -81.265065 426 249480 0 -62.113638 -1434252.4 0 -1434252.4 3422522.1 -38.551587 -61.008232 -86.781095 237.18917 12.97486 -74.963936 427 249480 0 -25.306575 -1434252.4 0 -1434252.4 3422475.1 -11.11734 -30.33864 -34.463745 219.24802 13.651014 55.147305 428 249480 0 12.412737 -1434252.4 0 -1434252.4 3422426.8 20.367148 5.4447337 11.42633 199.06731 -43.869946 36.728976 429 249480 0 51.381276 -1434252.4 0 -1434252.4 3422377 50.281893 45.079499 58.782437 157.47973 49.177777 -19.960054 430 249480 0 57.952603 -1434252.4 0 -1434252.4 3422368.5 51.473872 53.814224 68.569712 114.86053 21.117232 -75.241958 431 249480 0 26.80794 -1434252.4 0 -1434252.4 3422408.1 21.345443 24.684334 34.394042 92.156893 -21.547818 -11.864503 432 249480 0 18.751532 -1434252.4 0 -1434252.4 3422418.4 14.190802 16.977694 25.086101 89.096034 0.25829521 3.9184551 433 249480 0 -13.349729 -1434252.4 0 -1434252.4 3422459.4 -11.736344 -13.665925 -14.646917 76.633928 -3.1332937 -10.095899 434 249480 0 -10.48677 -1434252.4 0 -1434252.4 3422455.7 -5.4420801 -10.040978 -15.977252 64.711855 17.887285 15.804061 435 249480 0 1.4436728 -1434252.4 0 -1434252.4 3422440.4 12.138924 3.0454249 -10.85333 41.391218 -4.0227095 22.26153 436 249480 0 4.5932482 -1434252.4 0 -1434252.4 3422436.3 14.037805 5.9146327 -6.1726929 30.922277 -6.4067614 -17.32255 437 249480 0 4.3478041 -1434252.4 0 -1434252.4 3422436.6 12.064728 5.3242785 -4.3455936 25.865164 5.3969887 -18.073114 438 249480 0 0.80058368 -1434252.4 0 -1434252.4 3422441.1 5.2821152 1.1536927 -4.0340568 21.042611 2.8862903 8.2275574 439 249480 0 -0.86949241 -1434252.4 0 -1434252.4 3422443.3 1.7141736 -0.82957868 -3.4930721 18.774209 -7.9426637 3.9994636 440 249480 0 -3.1729343 -1434252.4 0 -1434252.4 3422446.2 -4.3578565 -3.6777454 -1.483201 14.217006 -6.1867589 -3.0665586 441 249480 0 -2.5300046 -1434252.4 0 -1434252.4 3422445.3 -3.5898777 -2.9854287 -1.0147073 13.964022 -0.36807288 -0.19216775 442 249480 0 0.91846006 -1434252.4 0 -1434252.4 3422440.9 0.81484945 0.76256905 1.1779617 12.347135 1.9662207 1.0026619 443 249480 0 2.2544087 -1434252.4 0 -1434252.4 3422439.2 2.9157831 2.3179557 1.5294872 10.795374 -2.8282794 -1.3745431 444 249480 0 4.3973099 -1434252.4 0 -1434252.4 3422436.5 7.5249169 5.1733588 0.49365393 4.696551 -5.1961548 -2.638764 445 249480 0 3.7367131 -1434252.4 0 -1434252.4 3422437.3 7.5376642 4.7084516 -1.0359764 1.7655823 2.9057291 1.3591068 446 249480 0 3.5821842 -1434252.4 0 -1434252.4 3422437.5 7.3799634 4.5514764 -1.1848871 1.5948423 2.9902809 1.4053854 447 249480 0 2.8104199 -1434252.4 0 -1434252.4 3422438.5 6.3026551 3.6804396 -1.5518351 1.6351228 0.090411863 0.0045040719 448 249480 0 -2.7975606 -1434252.4 0 -1434252.4 3422445.7 -2.0879648 -2.7694734 -3.5352435 2.1043122 -0.69456524 -0.24302316 449 249480 0 -2.7976099 -1434252.4 0 -1434252.4 3422445.7 -2.0920325 -2.7705769 -3.5302201 2.1046554 -0.68786597 -0.24003307 450 249480 0 -2.4863646 -1434252.4 0 -1434252.4 3422445.3 -1.8104536 -2.4608554 -3.1877849 2.0942173 -0.33828131 -0.089838746 451 249480 0 -2.4863646 -1434252.4 0 -1434252.4 3422445.3 -1.8104536 -2.4608554 -3.1877849 2.0942173 -0.33828131 -0.089838746 Loop time of 58.2052 on 4 procs for 34 steps with 249480 atoms 98.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1434251.97371676 -1434252.4053707 -1434252.4053707 Force two-norm initial, final = 1621.9411 10.545291 Force max component initial, final = 812.45375 6.8106826 Final line search alpha, max atom move = 1.12021e-10 7.6293945e-10 Iterations, force evaluations = 34 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.916 | 56.315 | 56.796 | 4.7 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25393 | 0.73548 | 1.1361 | 41.6 | 1.26 Output | 0.017739 | 0.017901 | 0.018355 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.137 | | | 1.95 Nlocal: 62370 ave 62832 max 61908 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 45347.2 ave 45830 max 44863 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 6.24292e+06 ave 6.29383e+06 max 6.17795e+06 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 24971672 Ave neighs/atom = 100.09489 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:09:02