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 = 0.451 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_912978207512_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 = 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 -4.7033108 7.4385664 1 132192 0 459.23983 -762621.41 0 -762621.41 1986687.2 736.93634 372.41955 268.36359 279.04661 0.3725804 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 1986687.2 734.84512 375.54028 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 0 453.51616 -762624.3 0 -762624.3 1986687.2 729.53198 370.07892 260.93757 273.52094 2.588427 13.489914 6 132192 0 452.20563 -762624.48 0 -762624.48 1986687.2 727.85486 368.07238 260.68964 271.95757 2.5655437 14.069573 7 132192 0 451.54287 -762624.64 0 -762624.64 1986687.2 728.30966 367.36039 258.95854 273.03651 2.9725865 13.736604 8 132192 0 451.42556 -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 367.66348 256.56304 274.16702 3.7651897 13.29642 10 132192 0 449.61914 -762625.06 0 -762625.06 1986687.2 727.0874 365.46063 256.30939 272.77947 3.4895094 13.913042 11 132192 0 448.31335 -762625.2 0 -762625.2 1986687.2 725.60351 363.63497 255.70157 272.23313 3.7582461 14.039964 12 132192 0 446.86744 -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 4.2160344 14.191976 14 132192 0 443.3071 -762625.58 0 -762625.58 1986687.2 719.95537 358.34442 251.62151 270.18368 4.0264075 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 4.3495862 14.516643 17 132192 0 442.05453 -762625.71 0 -762625.71 1986687.2 718.15595 357.04269 250.96495 269.53482 4.2935001 14.526965 18 132192 0 442.06333 -762625.73 0 -762625.73 1986687.2 718.3492 357.01692 250.82386 269.98181 4.1857005 14.570048 19 132192 0 442.07117 -762625.78 0 -762625.78 1986687.2 717.95773 356.97165 251.28412 270.01355 4.0528281 14.470566 20 132192 0 441.98026 -762625.81 0 -762625.81 1986687.2 717.65667 356.9395 251.34461 269.93093 4.0907441 14.386404 21 132192 0 441.90081 -762625.82 0 -762625.82 1986687.2 717.95075 356.94576 250.80593 270.44064 4.1320528 14.334986 22 132192 0 441.58794 -762625.86 0 -762625.86 1986687.2 717.74955 356.86696 250.1473 270.73343 4.0508692 14.272508 23 132192 0 441.0982 -762625.91 0 -762625.91 1986687.2 716.92475 356.52649 249.84336 270.59363 4.0812643 14.158037 24 132192 0 440.41559 -762625.95 0 -762625.95 1986687.2 716.02801 355.83173 249.38702 270.62969 3.7399895 14.249309 25 132192 0 439.9749 -762626.01 0 -762626.01 1986687.2 716.03142 355.35173 248.54154 271.34343 3.727869 14.147629 26 132192 0 439.88053 -762626.04 0 -762626.04 1986687.2 715.94046 355.36811 248.33303 271.53608 3.8827894 14.046078 27 132192 0 439.71256 -762626.07 0 -762626.07 1986687.2 715.69947 355.16156 248.27665 271.49406 3.8576435 14.068179 28 132192 0 439.22745 -762626.11 0 -762626.11 1986687.2 715.04802 354.36726 248.26708 271.09551 4.0087685 14.027133 29 132192 0 438.62643 -762626.15 0 -762626.15 1986687.2 714.23021 353.51748 248.13159 270.63284 3.9251866 14.278797 30 132192 0 438.09959 -762626.19 0 -762626.19 1986687.2 713.81229 352.8283 247.65818 270.36235 4.0075026 14.269334 31 132192 0 437.48175 -762626.22 0 -762626.22 1986687.2 713.2458 352.28863 246.91082 270.13056 4.0042726 14.459432 32 132192 0 436.82902 -762626.24 0 -762626.24 1986687.2 712.66759 351.72408 246.09538 269.81758 4.1941753 14.467084 33 132192 0 436.35269 -762626.24 0 -762626.24 1986687.2 712.26283 351.2842 245.51103 269.60638 4.2489945 14.494915 34 132192 0 436.32099 -762626.26 0 -762626.26 1986687.2 712.18804 351.2474 245.52753 269.65484 4.1702383 14.547288 35 132192 0 436.36845 -762626.27 0 -762626.27 1986687.2 712.12664 351.21053 245.7682 269.70368 4.2029953 14.483824 36 132192 0 436.40465 -762626.28 0 -762626.28 1986687.2 712.03529 351.17735 246.0013 269.7232 4.1375186 14.495355 37 132192 0 436.38541 -762626.28 0 -762626.28 1986687.2 711.97751 351.18968 245.98905 269.70767 4.1526863 14.47402 38 132192 0 436.36845 -762626.29 0 -762626.29 1986687.2 712.00387 351.20846 245.893 269.78701 4.1803648 14.400909 39 132192 0 436.28275 -762626.31 0 -762626.31 1986687.2 712.00348 351.28671 245.55806 270.12579 3.9955504 14.438413 40 132192 0 436.22287 -762626.32 0 -762626.32 1986687.2 711.91092 351.33969 245.41801 270.27977 3.9616514 14.374083 41 132192 0 436.20424 -762626.32 0 -762626.32 1986687.2 711.82212 351.27755 245.51304 270.20296 4.023818 14.307432 42 132192 0 436.19176 -762626.33 0 -762626.33 1986687.2 711.75469 351.21784 245.60273 270.17383 4.0085586 14.357862 43 132192 0 436.17053 -762626.33 0 -762626.33 1986687.2 711.7118 351.13121 245.66858 270.1436 4.0649706 14.338333 44 132192 0 436.13014 -762626.34 0 -762626.34 1986687.2 711.70761 351.0789 245.60391 270.14416 4.0743517 14.319354 45 132192 0 436.03126 -762626.34 0 -762626.34 1986687.2 711.64564 350.97052 245.47761 270.12164 4.0215449 14.388752 46 132192 0 435.78129 -762626.35 0 -762626.35 1986687.2 711.4215 350.67418 245.24819 269.92817 4.0969605 14.395943 47 132192 0 435.32875 -762626.36 0 -762626.36 1986687.2 711.06213 350.14807 244.77604 269.64015 4.1005043 14.467585 48 132192 0 434.68814 -762626.39 0 -762626.39 1986687.2 710.67632 349.47854 243.90955 269.64952 4.2021561 14.564723 49 132192 0 434.38441 -762626.4 0 -762626.4 1986687.2 710.31512 348.97057 243.86755 269.42882 4.2807654 14.537909 50 132192 0 434.11413 -762626.42 0 -762626.42 1986687.2 709.91719 348.56365 243.86156 269.27221 4.2433309 14.604857 51 132192 0 434.0729 -762626.43 0 -762626.43 1986687.2 709.86666 348.62542 243.7266 269.40818 4.2190997 14.630065 52 132192 0 434.0887 -762626.44 0 -762626.44 1986687.2 709.95008 348.74861 243.56741 269.58607 4.2789437 14.494137 53 132192 0 434.00735 -762626.46 0 -762626.46 1986687.2 709.87972 348.70262 243.4397 269.71106 4.1656097 14.481403 54 132192 0 433.92276 -762626.48 0 -762626.48 1986687.2 709.55524 348.75774 243.45532 269.76858 4.0632686 14.465903 55 132192 0 433.92895 -762626.49 0 -762626.49 1986687.2 709.53641 348.82438 243.42607 269.85726 4.0441022 14.383952 56 132192 0 433.97422 -762626.49 0 -762626.49 1986687.2 709.68695 348.9067 243.32901 270.07222 4.0425957 14.392667 57 132192 0 433.98221 -762626.49 0 -762626.49 1986687.2 709.71703 348.90244 243.32716 270.1328 4.0865216 14.367676 58 132192 0 433.93158 -762626.5 0 -762626.5 1986687.2 709.60277 348.81 243.38196 270.02622 4.0771612 14.371475 59 132192 0 433.83337 -762626.5 0 -762626.5 1986687.2 709.47919 348.6729 243.34801 269.9075 4.0549811 14.429268 60 132192 0 433.68686 -762626.5 0 -762626.5 1986687.2 709.40737 348.46555 243.18765 269.81924 4.0741749 14.431972 61 132192 0 433.58473 -762626.51 0 -762626.51 1986687.2 709.39074 348.35942 243.00402 269.84975 4.0822237 14.455744 62 132192 0 433.4503 -762626.52 0 -762626.52 1986687.2 709.31566 348.20591 242.82934 269.85719 4.1785218 14.429327 63 132192 0 433.28909 -762626.53 0 -762626.53 1986687.2 709.16178 347.96807 242.73742 269.80257 4.1232724 14.469039 64 132192 0 433.03783 -762626.54 0 -762626.54 1986687.2 708.72665 347.68285 242.704 269.59719 4.1440878 14.51961 65 132192 0 432.8271 -762626.54 0 -762626.54 1986687.2 708.4395 347.43861 242.60317 269.4871 4.126971 14.556117 66 132192 0 432.5012 -762626.57 0 -762626.57 1986687.2 708.30426 347.0598 242.13953 269.62915 4.024521 14.564944 67 132192 0 432.38235 -762626.59 0 -762626.59 1986687.2 708.43368 347.06182 241.65155 269.93363 4.2452095 14.408712 68 132192 0 432.25299 -762626.6 0 -762626.6 1986687.2 708.39531 347.04753 241.31613 270.05498 4.3115292 14.336539 69 132192 0 432.04594 -762626.61 0 -762626.61 1986687.2 708.01161 346.82107 241.30514 269.84785 4.1492971 14.40979 70 132192 0 431.92432 -762626.62 0 -762626.62 1986687.2 707.77008 346.65353 241.34936 269.71285 4.1118612 14.442046 71 132192 0 431.90149 -762626.62 0 -762626.62 1986687.2 707.75643 346.61271 241.33532 269.7405 4.0842252 14.475275 72 132192 0 431.91244 -762626.62 0 -762626.62 1986687.2 707.78632 346.61645 241.33455 269.7772 4.1065658 14.448487 73 132192 0 431.91121 -762626.63 0 -762626.63 1986687.2 707.77972 346.64817 241.30574 269.83726 4.1366901 14.45915 74 132192 0 431.86918 -762626.63 0 -762626.63 1986687.2 707.75305 346.6254 241.2291 269.92601 4.137222 14.440701 75 132192 0 431.80154 -762626.64 0 -762626.64 1986687.2 707.69233 346.52439 241.18788 269.88966 4.1006277 14.407151 76 132192 0 431.6903 -762626.64 0 -762626.64 1986687.2 707.55983 346.43027 241.08081 269.8596 4.0937627 14.439225 77 132192 0 431.59592 -762626.65 0 -762626.65 1986687.2 707.50575 346.33789 240.94413 269.85428 4.0623721 14.455432 78 132192 0 431.50064 -762626.65 0 -762626.65 1986687.2 707.38561 346.23677 240.87954 269.76086 4.0844358 14.418985 79 132192 0 431.20323 -762626.66 0 -762626.66 1986687.2 706.99805 345.95053 240.6611 269.59326 4.1239761 14.436317 80 132192 0 430.26289 -762626.69 0 -762626.69 1986687.2 706.14525 344.96842 239.67501 269.40816 4.1889791 14.48278 81 132192 0 429.61561 -762626.74 0 -762626.74 1986687.2 705.83187 344.19788 238.81709 269.52912 4.1825524 14.450819 82 132192 0 429.42418 -762626.76 0 -762626.76 1986687.2 705.71656 343.99047 238.5655 269.58591 4.1326736 14.5163 83 132192 0 429.35124 -762626.77 0 -762626.77 1986687.2 705.56205 343.92895 238.56273 269.54887 4.122381 14.551477 84 132192 0 429.33759 -762626.78 0 -762626.78 1986687.2 705.52228 343.88192 238.60858 269.54868 4.1490283 14.481342 85 132192 0 429.33848 -762626.79 0 -762626.79 1986687.2 705.53437 343.91282 238.56825 269.70039 4.1395473 14.507235 86 132192 0 429.34507 -762626.79 0 -762626.79 1986687.2 705.58096 343.96009 238.49416 269.88314 4.1656981 14.467019 87 132192 0 429.29233 -762626.8 0 -762626.8 1986687.2 705.50863 343.88807 238.48028 269.85298 4.1205269 14.446708 88 132192 0 429.19348 -762626.8 0 -762626.8 1986687.2 705.33145 343.80257 238.44641 269.76153 4.0849725 14.497504 89 132192 0 429.14635 -762626.8 0 -762626.8 1986687.2 705.29418 343.75888 238.386 269.72922 4.0847096 14.474541 90 132192 0 429.14477 -762626.81 0 -762626.81 1986687.2 705.32982 343.7688 238.33568 269.75927 4.0855506 14.463222 91 132192 0 429.14428 -762626.81 0 -762626.81 1986687.2 705.34105 343.78892 238.30285 269.79008 4.1026952 14.468588 92 132192 0 429.12615 -762626.81 0 -762626.81 1986687.2 705.33994 343.75761 238.2809 269.78786 4.1149644 14.448034 93 132192 0 429.07835 -762626.81 0 -762626.81 1986687.2 705.28 343.68814 238.26692 269.74682 4.0989701 14.458189 94 132192 0 428.96801 -762626.82 0 -762626.82 1986687.2 705.13359 343.56184 238.2086 269.66664 4.0903352 14.496114 95 132192 0 428.87854 -762626.82 0 -762626.82 1986687.2 705.11774 343.46439 238.05347 269.68303 4.122856 14.460018 96 132192 0 428.66131 -762626.83 0 -762626.83 1986687.2 705.02511 343.25724 237.70158 269.71807 4.1432101 14.458452 97 132192 0 428.29399 -762626.83 0 -762626.83 1986687.2 704.62515 342.89458 237.36225 269.57695 4.1567436 14.531748 98 132192 0 427.68327 -762626.85 0 -762626.85 1986687.2 703.96496 342.17022 236.91463 269.21445 4.1791566 14.524612 99 132192 0 427.02759 -762626.87 0 -762626.87 1986687.2 703.53278 341.40581 236.14417 269.17323 4.0519235 14.604063 100 132192 0 426.15429 -762626.91 0 -762626.91 1986687.2 702.9442 340.5644 234.95426 269.37531 4.1312344 14.722678 101 132192 0 424.76183 -762626.97 0 -762626.97 1986687.2 701.84472 339.13596 233.30481 269.40609 4.3540836 14.669256 102 132192 0 423.64637 -762627 0 -762627 1986687.2 700.84322 337.90475 232.19113 269.22163 4.3240946 14.65777 103 132192 0 423.35293 -762627.03 0 -762627.03 1986687.2 700.47892 337.60978 231.9701 269.13314 4.2917219 14.70744 104 132192 0 423.21905 -762627.05 0 -762627.05 1986687.2 700.29556 337.48554 231.87605 269.05999 4.2561564 14.697544 105 132192 0 423.12867 -762627.07 0 -762627.07 1986687.2 700.16389 337.44669 231.77541 269.04126 4.1798369 14.675991 106 132192 0 423.08182 -762627.07 0 -762627.07 1986687.2 700.07578 337.51074 231.65893 269.07263 4.1252984 14.642609 107 132192 0 423.10482 -762627.08 0 -762627.08 1986687.2 700.09969 337.54357 231.67118 269.13186 4.1611651 14.629241 108 132192 0 423.1484 -762627.09 0 -762627.09 1986687.2 700.14595 337.59174 231.70752 269.19537 4.1702536 14.612588 109 132192 0 423.15856 -762627.09 0 -762627.09 1986687.2 700.14569 337.60128 231.7287 269.19728 4.1531101 14.606885 110 132192 0 423.21681 -762627.09 0 -762627.09 1986687.2 700.18911 337.69309 231.76823 269.30273 4.1689614 14.595681 111 132192 0 423.28449 -762627.1 0 -762627.1 1986687.2 700.26224 337.75955 231.83168 269.41033 4.0893034 14.572659 112 132192 0 423.36416 -762627.1 0 -762627.1 1986687.2 700.30595 337.86926 231.91727 269.49301 4.0726119 14.525326 113 132192 0 423.35703 -762627.11 0 -762627.11 1986687.2 700.27864 337.88312 231.90934 269.49401 4.1062744 14.523073 114 132192 0 423.31599 -762627.11 0 -762627.11 1986687.2 700.2467 337.8566 231.84466 269.48508 4.1139934 14.535943 115 132192 0 423.29845 -762627.11 0 -762627.11 1986687.2 700.24295 337.82357 231.82884 269.46381 4.1047812 14.52776 116 132192 0 423.2714 -762627.11 0 -762627.11 1986687.2 700.22179 337.78661 231.8058 269.43525 4.1062221 14.535476 117 132192 0 423.24371 -762627.11 0 -762627.11 1986687.2 700.21292 337.74996 231.76825 269.41916 4.1141311 14.552251 118 132192 0 423.19666 -762627.12 0 -762627.12 1986687.2 700.24499 337.65612 231.68886 269.39109 4.121631 14.566164 119 132192 0 423.19924 -762627.12 0 -762627.12 1986687.2 700.25669 337.64187 231.69917 269.38981 4.1232022 14.559254 120 132192 0 423.22593 -762627.12 0 -762627.12 1986687.2 700.27912 337.65901 231.73966 269.41634 4.1315829 14.558988 121 132192 0 423.25854 -762627.12 0 -762627.12 1986687.2 700.31382 337.68517 231.77663 269.45268 4.1359559 14.555772 122 132192 0 423.25418 -762627.12 0 -762627.12 1986687.2 700.31573 337.68123 231.76559 269.4534 4.1292405 14.549928 123 132192 0 423.24232 -762627.12 0 -762627.12 1986687.2 700.29929 337.68397 231.74371 269.45337 4.1222745 14.55151 124 132192 0 423.23178 -762627.12 0 -762627.12 1986687.2 700.28584 337.68567 231.72382 269.45298 4.1151453 14.549508 125 132192 0 423.23893 -762627.12 0 -762627.12 1986687.2 700.30164 337.68131 231.73384 269.45862 4.1142385 14.53788 126 132192 0 423.26212 -762627.12 0 -762627.12 1986687.2 700.32338 337.70483 231.75814 269.48569 4.1208439 14.535121 127 132192 0 423.29458 -762627.12 0 -762627.12 1986687.2 700.35617 337.75097 231.7766 269.53468 4.1259059 14.53628 128 132192 0 423.32555 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327.88291 222.60448 269.23491 4.1043524 14.590857 558 132192 0 416.12194 -762627.34 0 -762627.34 1986687.2 697.87659 327.88235 222.60687 269.23212 4.1036402 14.591421 559 132192 0 416.12271 -762627.34 0 -762627.34 1986687.2 697.8768 327.8833 222.60802 269.23108 4.1033898 14.591482 560 132192 0 416.123 -762627.34 0 -762627.34 1986687.2 697.87791 327.88389 222.60721 269.23186 4.1039325 14.590963 561 132192 0 416.12289 -762627.34 0 -762627.34 1986687.2 697.87822 327.88391 222.60655 269.23217 4.1041497 14.590946 562 132192 0 416.12269 -762627.34 0 -762627.34 1986687.2 697.87842 327.88384 222.60579 269.23229 4.1043882 14.590926 563 132192 0 416.12248 -762627.34 0 -762627.34 1986687.2 697.87798 327.88361 222.60583 269.23185 4.1043779 14.590824 564 132192 0 416.1219 -762627.34 0 -762627.34 1986687.2 697.87697 327.88297 222.60577 269.23128 4.1043011 14.59082 565 132192 0 416.12129 -762627.34 0 -762627.34 1986687.2 697.87617 327.88233 222.60538 269.23113 4.1042397 14.591083 566 132192 0 416.12073 -762627.34 0 -762627.34 1986687.2 697.8755 327.88174 222.60495 269.231 4.104225 14.591323 567 132192 0 416.12047 -762627.34 0 -762627.34 1986687.2 697.87537 327.88151 222.60453 269.23104 4.1043705 14.591186 568 132192 0 416.12015 -762627.34 0 -762627.34 1986687.2 697.8753 327.88131 222.60384 269.23132 4.1045665 14.59098 569 132192 0 416.11983 -762627.34 0 -762627.34 1986687.2 697.87506 327.88114 222.60329 269.23145 4.1045739 14.591062 570 132192 0 416.11967 -762627.34 0 -762627.34 1986687.2 697.87491 327.88101 222.60308 269.23136 4.1044969 14.591216 571 132192 0 416.11948 -762627.34 0 -762627.34 1986687.2 697.87489 327.88076 222.60279 269.23141 4.1045419 14.591199 572 132192 0 416.11907 -762627.34 0 -762627.34 1986687.2 697.87467 327.88027 222.60228 269.23148 4.1046703 14.591074 573 132192 0 416.11779 -762627.34 0 -762627.34 1986687.2 697.87302 327.87871 222.60163 269.23004 4.104465 14.591314 574 132192 0 416.11437 -762627.34 0 -762627.34 1986687.2 697.86957 327.87454 222.59899 269.22779 4.1043045 14.591741 575 132192 0 416.10769 -762627.34 0 -762627.34 1986687.2 697.86511 327.86648 222.59148 269.22731 4.105076 14.591779 576 132192 0 416.09966 -762627.34 0 -762627.34 1986687.2 697.86165 327.85763 222.57971 269.23007 4.1068259 14.591208 577 132192 0 416.0911 -762627.34 0 -762627.34 1986687.2 697.85526 327.84993 222.5681 269.22746 4.1065425 14.592369 578 132192 0 416.08501 -762627.34 0 -762627.34 1986687.2 697.85319 327.84407 222.55777 269.2295 4.1074321 14.592099 579 132192 0 416.08227 -762627.34 0 -762627.34 1986687.2 697.85282 327.84081 222.55319 269.23114 4.1080058 14.591745 580 132192 0 416.08026 -762627.34 0 -762627.34 1986687.2 697.85039 327.83769 222.55271 269.22855 4.106986 14.592599 581 132192 0 416.07725 -762627.34 0 -762627.34 1986687.2 697.84881 327.83332 222.54962 269.22913 4.1069149 14.592541 582 132192 0 416.06851 -762627.34 0 -762627.34 1986687.2 697.8463 327.81886 222.54037 269.23001 4.1055635 14.592248 583 132192 0 416.05492 -762627.34 0 -762627.34 1986687.2 697.84448 327.79589 222.5244 269.23115 4.1028373 14.592754 584 132192 0 416.03868 -762627.34 0 -762627.34 1986687.2 697.84406 327.77054 222.50146 269.23715 4.1020705 14.592263 585 132192 0 416.03775 -762627.34 0 -762627.34 1986687.2 697.84463 327.76952 222.49909 269.23772 4.1024033 14.591903 586 132192 0 416.03872 -762627.34 0 -762627.34 1986687.2 697.84698 327.7717 222.49749 269.23657 4.1026516 14.59167 587 132192 0 416.03872 -762627.34 0 -762627.34 1986687.2 697.8486 327.77232 222.49525 269.23728 4.1031781 14.59158 588 132192 0 416.03866 -762627.34 0 -762627.34 1986687.2 697.849 327.77256 222.49443 269.23743 4.1034365 14.591605 589 132192 0 416.0386 -762627.34 0 -762627.34 1986687.2 697.84901 327.77286 222.49392 269.23711 4.1037671 14.591446 590 132192 0 416.03825 -762627.34 0 -762627.34 1986687.2 697.84941 327.77286 222.49247 269.23736 4.1042982 14.591272 591 132192 0 416.03731 -762627.34 0 -762627.34 1986687.2 697.85009 327.77269 222.48915 269.23728 4.1052639 14.591273 592 132192 0 416.03708 -762627.34 0 -762627.34 1986687.2 697.84956 327.7726 222.48909 269.23624 4.1050997 14.591577 593 132192 0 416.03693 -762627.34 0 -762627.34 1986687.2 697.84931 327.77242 222.48906 269.23587 4.1048703 14.591798 594 132192 0 416.03695 -762627.34 0 -762627.34 1986687.2 697.84951 327.77237 222.48896 269.23621 4.104783 14.591841 595 132192 0 416.03691 -762627.34 0 -762627.34 1986687.2 697.84933 327.77219 222.48922 269.23645 4.1045473 14.591962 596 132192 0 416.03677 -762627.34 0 -762627.34 1986687.2 697.84903 327.77194 222.48935 269.2366 4.1044443 14.591994 597 132192 0 416.03655 -762627.34 0 -762627.34 1986687.2 697.84878 327.77161 222.48925 269.23674 4.1044458 14.591975 598 132192 0 416.03549 -762627.34 0 -762627.34 1986687.2 697.84765 327.77016 222.48867 269.2371 4.1043934 14.592037 599 132192 0 416.03467 -762627.34 0 -762627.34 1986687.2 697.84682 327.76904 222.48815 269.23726 4.104335 14.592114 600 132192 0 416.03466 -762627.34 0 -762627.34 1986687.2 697.84718 327.76907 222.48774 269.23706 4.1043826 14.592095 601 132192 0 416.03474 -762627.34 0 -762627.34 1986687.2 697.84781 327.76927 222.48715 269.23701 4.1045342 14.59205 602 132192 0 416.03476 -762627.34 0 -762627.34 1986687.2 697.84828 327.76936 222.48663 269.2372 4.104709 14.591983 603 132192 0 416.03468 -762627.34 0 -762627.34 1986687.2 697.84875 327.76934 222.48595 269.2374 4.1049357 14.591874 604 132192 0 416.03432 -762627.34 0 -762627.34 1986687.2 697.84929 327.76895 222.48473 269.23747 4.1052654 14.591773 605 132192 0 416.03382 -762627.34 0 -762627.34 1986687.2 697.8488 327.76819 222.48445 269.2368 4.1051369 14.592016 606 132192 0 416.03358 -762627.34 0 -762627.34 1986687.2 697.84857 327.76775 222.48441 269.23636 4.1050115 14.592158 607 132192 0 416.03373 -762627.34 0 -762627.34 1986687.2 697.84918 327.76791 222.4841 269.23678 4.1051309 14.591989 608 132192 0 416.03368 -762627.34 0 -762627.34 1986687.2 697.84924 327.76784 222.48397 269.23698 4.1051076 14.591985 609 132192 0 416.03341 -762627.34 0 -762627.34 1986687.2 697.84875 327.76745 222.48403 269.23705 4.1049121 14.592098 610 132192 0 416.03308 -762627.34 0 -762627.34 1986687.2 697.84818 327.76693 222.48412 269.23716 4.1046694 14.592153 611 132192 0 416.03253 -762627.34 0 -762627.34 1986687.2 697.84748 327.76606 222.48405 269.23743 4.104323 14.592184 612 132192 0 416.03232 -762627.34 0 -762627.34 1986687.2 697.84777 327.76574 222.48344 269.23766 4.1044481 14.59217 613 132192 0 416.032 -762627.34 0 -762627.34 1986687.2 697.84861 327.76519 222.4822 269.238 4.1048755 14.591801 614 132192 0 416.03124 -762627.34 0 -762627.34 1986687.2 697.84914 327.76405 222.48053 269.23776 4.1052714 14.591311 615 132192 0 416.02967 -762627.34 0 -762627.34 1986687.2 697.84834 327.76212 222.47855 269.23674 4.1050108 14.591719 616 132192 0 416.02805 -762627.34 0 -762627.34 1986687.2 697.84833 327.75998 222.47583 269.23739 4.104942 14.591958 617 132192 0 416.02095 -762627.34 0 -762627.34 1986687.2 697.8474 327.75048 222.46496 269.23927 4.104932 14.592235 618 132192 0 416.00372 -762627.34 0 -762627.34 1986687.2 697.84283 327.72735 222.44097 269.2401 4.1045209 14.593071 619 132192 0 415.98794 -762627.34 0 -762627.34 1986687.2 697.84023 327.70465 222.41893 269.24043 4.10451 14.593392 620 132192 0 415.9779 -762627.34 0 -762627.34 1986687.2 697.8409 327.68867 222.40414 269.24245 4.1055032 14.592273 621 132192 0 415.96452 -762627.34 0 -762627.34 1986687.2 697.83666 327.66906 222.38784 269.24054 4.1048048 14.592885 622 132192 0 415.95494 -762627.34 0 -762627.34 1986687.2 697.83355 327.65607 222.37521 269.24087 4.103932 14.593251 623 132192 0 415.95163 -762627.34 0 -762627.34 1986687.2 697.8337 327.65222 222.36898 269.24456 4.1041618 14.592578 624 132192 0 415.95068 -762627.34 0 -762627.34 1986687.2 697.83222 327.65167 222.36815 269.2447 4.1039586 14.592897 625 132192 0 415.95015 -762627.34 0 -762627.34 1986687.2 697.83162 327.65145 222.36737 269.24533 4.1039737 14.592708 626 132192 0 415.94941 -762627.34 0 -762627.34 1986687.2 697.83033 327.6512 222.36669 269.24558 4.1039334 14.592701 627 132192 0 415.94944 -762627.34 0 -762627.34 1986687.2 697.82982 327.65139 222.36712 269.24495 4.1038695 14.592858 628 132192 0 415.94987 -762627.34 0 -762627.34 1986687.2 697.83006 327.65195 222.3676 269.24446 4.1040193 14.592652 629 132192 0 415.9498 -762627.34 0 -762627.34 1986687.2 697.83006 327.65226 222.36707 269.24468 4.1042961 14.59245 630 132192 0 415.94962 -762627.34 0 -762627.34 1986687.2 697.82966 327.65282 222.36639 269.24478 4.1045232 14.592338 631 132192 0 415.94954 -762627.34 0 -762627.34 1986687.2 697.82933 327.65285 222.36644 269.24463 4.1044149 14.592436 632 132192 0 415.94897 -762627.34 0 -762627.34 1986687.2 697.82847 327.6523 222.36614 269.24474 4.1042501 14.592603 633 132192 0 415.9487 -762627.34 0 -762627.34 1986687.2 697.82809 327.65205 222.36595 269.24474 4.1042416 14.592652 634 132192 0 415.9483 -762627.34 0 -762627.34 1986687.2 697.82749 327.65171 222.36568 269.24456 4.1042697 14.592742 635 132192 0 415.94811 -762627.34 0 -762627.34 1986687.2 697.82725 327.65165 222.36543 269.2444 4.1043315 14.592806 636 132192 0 415.94742 -762627.34 0 -762627.34 1986687.2 697.82652 327.65142 222.36431 269.2441 4.1046791 14.592878 637 132192 0 415.94711 -762627.34 0 -762627.34 1986687.2 697.82615 327.65133 222.36385 269.244 4.1048068 14.592889 638 132192 0 415.94703 -762627.34 0 -762627.34 1986687.2 697.826 327.65137 222.36371 269.24403 4.1047832 14.592904 639 132192 0 415.94694 -762627.34 0 -762627.34 1986687.2 697.82594 327.65138 222.3635 269.2442 4.1047615 14.592914 640 132192 0 415.94682 -762627.34 0 -762627.34 1986687.2 697.82582 327.65131 222.36333 269.24435 4.1047457 14.592909 641 132192 0 415.94666 -762627.34 0 -762627.34 1986687.2 697.82555 327.65124 222.3632 269.24441 4.1047284 14.592886 642 132192 0 415.94664 -762627.34 0 -762627.34 1986687.2 697.82536 327.65126 222.36329 269.24421 4.1047392 14.592848 643 132192 0 415.94665 -762627.34 0 -762627.34 1986687.2 697.82535 327.65129 222.3633 269.24417 4.1047543 14.592834 644 132192 0 415.94665 -762627.34 0 -762627.34 1986687.2 697.82543 327.65129 222.36324 269.24423 4.1047711 14.592834 645 132192 0 415.94659 -762627.34 0 -762627.34 1986687.2 697.82544 327.65126 222.36307 269.24423 4.104829 14.59283 646 132192 0 415.94644 -762627.34 0 -762627.34 1986687.2 697.82528 327.65117 222.36288 269.24414 4.1048799 14.592819 647 132192 0 415.94632 -762627.34 0 -762627.34 1986687.2 697.82509 327.65107 222.3628 269.24412 4.1048515 14.59282 648 132192 0 415.94618 -762627.34 0 -762627.34 1986687.2 697.82494 327.65095 222.36265 269.24419 4.1048258 14.592841 649 132192 0 415.94612 -762627.34 0 -762627.34 1986687.2 697.8249 327.6509 222.36256 269.24423 4.1048205 14.592858 650 132192 0 415.94589 -762627.34 0 -762627.34 1986687.2 697.82456 327.65064 222.36246 269.24403 4.1048069 14.592855 651 132192 0 415.94542 -762627.34 0 -762627.34 1986687.2 697.82396 327.65014 222.36215 269.24374 4.1048137 14.592846 652 132192 0 415.94534 -762627.34 0 -762627.34 1986687.2 697.82395 327.65008 222.36199 269.2438 4.1048429 14.592848 653 132192 0 415.94534 -762627.34 0 -762627.34 1986687.2 697.82395 327.65008 222.36199 269.2438 4.1048429 14.592848 Loop time of 867.923 on 2 procs for 653 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 = -762617.830951384 -762627.335626367 -762627.335626367 Force two-norm initial, final = 9.3377999 0.0010044732 Force max component initial, final = 0.57713524 3.6875507e-05 Final line search alpha, max atom move = 0.0078125 2.880899e-07 Iterations, force evaluations = 653 2849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 840.45 | 850.5 | 860.54 | 34.4 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.5229 | 14.568 | 24.613 | 263.2 | 1.68 Output | 0.43933 | 0.44962 | 0.4599 | 1.5 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.408 | | | 0.28 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 : 653 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 653 132192 0 415.94534 -762627.34 0 -762627.34 1986687.2 697.82395 327.65008 222.36199 269.2438 4.1048429 14.592848 654 132192 0 -99.815462 -762627.4 0 -762627.4 1987042.4 126.75782 -168.40329 -257.80092 266.60566 -7.0293246 -3.1090397 655 132192 0 -49.056847 -762627.45 0 -762627.45 1987007.2 34.338103 -67.551173 -113.95747 255.4691 27.244619 3.5219867 656 132192 0 13.067769 -762627.45 0 -762627.45 1986964.4 81.59868 -1.2371075 -41.158265 247.97195 -31.546649 -11.679703 657 132192 0 78.030983 -762627.48 0 -762627.48 1986919.5 91.709665 78.468403 63.914881 216.77615 35.713686 24.418857 658 132192 0 -7.9409062 -762627.49 0 -762627.49 1986978.6 -34.488502 2.8509405 7.8148433 183.61129 -24.431891 -5.2467554 659 132192 0 -47.491263 -762627.51 0 -762627.51 1987005.8 -88.93724 -34.214228 -19.322319 146.64853 31.832511 3.8994502 660 132192 0 -20.481755 -762627.52 0 -762627.52 1986987.1 -64.510098 -8.1161272 11.18096 107.97743 10.469386 -5.9275194 661 132192 0 10.192604 -762627.52 0 -762627.52 1986966 -21.965314 19.24525 33.297877 101.33238 -14.672027 -3.4425985 662 132192 0 17.742018 -762627.52 0 -762627.52 1986960.7 6.2221194 20.989162 26.014774 88.422028 9.9336257 12.99175 663 132192 0 -30.317706 -762627.52 0 -762627.52 1986993.9 -10.578207 -35.494191 -44.880719 64.269395 -21.738285 -14.255208 664 132192 0 -43.319834 -762627.52 0 -762627.52 1987002.8 1.5844944 -55.155768 -76.388228 40.924855 -11.604585 -19.453448 665 132192 0 -10.007138 -762627.53 0 -762627.53 1986979.8 30.702602 -20.549192 -40.174825 39.392467 6.5885605 -3.6761312 666 132192 0 20.419215 -762627.53 0 -762627.53 1986958.9 44.87478 14.732514 1.6503511 38.44589 -16.013035 1.432396 667 132192 0 25.52161 -762627.53 0 -762627.53 1986955.3 32.330481 24.956186 19.278164 37.023179 -8.1164678 9.8266697 668 132192 0 8.1782116 -762627.53 0 -762627.53 1986967.3 14.345511 7.6771843 2.5119401 36.373639 0.18096431 5.9375835 669 132192 0 -10.019896 -762627.53 0 -762627.53 1986979.8 -5.5683559 -10.329002 -14.162331 34.23764 -2.4378402 -5.4809412 670 132192 0 -4.3461913 -762627.53 0 -762627.53 1986975.9 -5.8708841 -4.0002399 -3.1674501 25.385775 13.75304 -5.4322437 671 132192 0 15.112493 -762627.53 0 -762627.53 1986962.4 3.6870603 16.533868 25.11655 7.345709 -2.9704269 -5.1340116 672 132192 0 2.1299857 -762627.53 0 -762627.53 1986971.4 -9.4725333 3.5094486 12.353042 2.4364127 -0.24213923 1.1772465 673 132192 0 -7.1931061 -762627.53 0 -762627.53 1986977.8 -10.55151 -6.8861002 -4.141708 0.81230754 0.75229745 -2.8375964 674 132192 0 -0.73234 -762627.53 0 -762627.53 1986973.4 -0.7392658 -0.83631736 -0.62143685 0.13549289 -0.043285159 -1.2573823 675 132192 0 -0.13112624 -762627.53 0 -762627.53 1986972.9 -0.13738973 -0.21963661 -0.036352376 0.12700806 0.16863196 -0.36418608 676 132192 0 -0.03820945 -762627.53 0 -762627.53 1986972.9 -0.042766229 -0.11543282 0.043570701 0.12226387 0.0056300186 -0.18332451 677 132192 0 0.015582476 -762627.53 0 -762627.53 1986972.8 0.012173442 -0.042102126 0.076676111 0.11425805 0.030287688 0.034383087 678 132192 0 0.015582476 -762627.53 0 -762627.53 1986972.8 0.012173442 -0.042102126 0.076676111 0.11425805 0.030287688 0.034383087 Loop time of 33.666 on 2 procs for 25 steps with 132192 atoms 99.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -762627.335626368 -762627.529416361 -762627.529416361 Force two-norm initial, final = 1021.6026 0.27590828 Force max component initial, final = 865.2966 0.18404744 Final line search alpha, max atom move = 1.2667788e-07 2.3314739e-08 Iterations, force evaluations = 25 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.276 | 32.544 | 32.811 | 4.7 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1265 | 0.39414 | 0.66177 | 42.6 | 1.17 Output | 0.013955 | 0.01431 | 0.014665 | 0.3 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7136 | | | 2.12 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: 0:15:03