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 (239.89305 359.60959 72.018795) with tilt (0 -0.41654915 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms reading velocities ... 413400 velocities read_data CPU = 1.962 seconds Changing box ... triclinic box = (0 0 0) to (239.89305 359.60959 72.018795) with tilt (0 -0.41654915 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 = 74 111 23 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) = 68.47 | 68.71 | 68.94 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 413400 0 237.61291 -2385117.3 0 -2385117.3 6212906 376.35457 197.43468 139.04949 141.2555 -10.5399 13.919067 1 413400 0 233.76808 -2385120.6 0 -2385120.6 6212906 374.13969 193.56093 133.60362 143.18853 -9.9058657 14.367584 2 413400 0 231.75026 -2385122.9 0 -2385122.9 6212906 373.25533 191.8366 130.15886 143.5799 -9.1023137 14.618125 3 413400 0 231.35811 -2385123.8 0 -2385123.8 6212906 371.58285 192.14007 130.35139 140.83632 -8.7048773 14.656285 4 413400 0 229.97028 -2385124.7 0 -2385124.7 6212906 368.79473 191.32707 129.78905 138.69612 -8.336532 14.822378 5 413400 0 229.39794 -2385125 0 -2385125 6212906 368.30952 190.45515 129.42914 139.4054 -8.2171452 14.857177 6 413400 0 228.91858 -2385125.4 0 -2385125.4 6212906 367.39939 189.74069 129.61565 139.56762 -8.3196047 15.071685 7 413400 0 228.60895 -2385125.7 0 -2385125.7 6212906 366.87075 189.44572 129.51039 139.40377 -8.4958601 15.231292 8 413400 0 228.23828 -2385125.9 0 -2385125.9 6212906 366.20062 189.13761 129.3766 138.85606 -8.3028411 15.18594 9 413400 0 227.62285 -2385126.2 0 -2385126.2 6212906 365.45173 188.7186 128.69823 138.55741 -8.2855513 15.210415 10 413400 0 226.40808 -2385126.6 0 -2385126.6 6212906 363.99835 187.64045 127.58544 138.3572 -8.1970276 15.332165 11 413400 0 225.69023 -2385127 0 -2385127 6212906 361.96583 187.05838 128.04646 136.67646 -7.9850466 15.43035 12 413400 0 224.87997 -2385127.1 0 -2385127.1 6212906 360.49357 186.3584 127.78796 135.96928 -8.2072133 15.72886 13 413400 0 224.58679 -2385127.2 0 -2385127.2 6212906 360.79893 185.99733 126.96412 136.85345 -8.3888229 15.802326 14 413400 0 224.58548 -2385127.3 0 -2385127.3 6212906 361.36401 185.90778 126.48466 137.52297 -8.418932 15.727114 15 413400 0 224.54888 -2385127.4 0 -2385127.4 6212906 361.09311 185.78455 126.76897 137.15742 -8.3124364 15.642696 16 413400 0 224.35084 -2385127.5 0 -2385127.5 6212906 360.78006 185.54369 126.72877 137.10073 -8.3607534 15.683802 17 413400 0 224.26933 -2385127.5 0 -2385127.5 6212906 360.4739 185.43042 126.90366 136.85519 -8.2884375 15.636722 18 413400 0 223.99037 -2385127.6 0 -2385127.6 6212906 360.31719 185.06216 126.59175 137.10448 -8.2699626 15.603314 19 413400 0 223.70999 -2385127.7 0 -2385127.7 6212906 360.6401 184.68699 125.80287 137.78568 -8.5340394 15.678068 20 413400 0 223.6487 -2385127.8 0 -2385127.8 6212906 360.54205 184.5756 125.82844 137.60802 -8.4396666 15.593521 21 413400 0 223.30064 -2385127.9 0 -2385127.9 6212906 359.99686 184.17633 125.72874 137.47282 -8.3082662 15.535731 22 413400 0 223.15825 -2385127.9 0 -2385127.9 6212906 359.72646 184.03187 125.71643 137.37203 -8.3123889 15.546606 23 413400 0 223.12923 -2385127.9 0 -2385127.9 6212906 359.79872 184.0199 125.56906 137.48737 -8.3897393 15.628765 24 413400 0 222.91653 -2385128 0 -2385128 6212906 359.60367 183.90438 125.24155 137.52886 -8.5245583 15.754091 25 413400 0 222.57091 -2385128.1 0 -2385128.1 6212906 358.80167 183.6869 125.22414 136.92331 -8.465288 15.811396 26 413400 0 222.29457 -2385128.1 0 -2385128.1 6212906 358.42102 183.41901 125.04367 136.83192 -8.3976784 15.800739 27 413400 0 222.27273 -2385128.1 0 -2385128.1 6212906 358.41749 183.38083 125.01987 136.85772 -8.373758 15.77888 28 413400 0 222.2044 -2385128.2 0 -2385128.2 6212906 358.41972 183.27102 124.92247 136.96828 -8.3781422 15.772016 29 413400 0 222.19107 -2385128.2 0 -2385128.2 6212906 358.39783 183.20034 124.97505 136.93882 -8.3611525 15.733622 30 413400 0 222.02037 -2385128.2 0 -2385128.2 6212906 358.51369 182.91502 124.63241 137.30717 -8.4445279 15.733717 31 413400 0 221.9549 -2385128.3 0 -2385128.3 6212906 358.56388 182.78615 124.51466 137.39048 -8.473364 15.704768 32 413400 0 221.90483 -2385128.3 0 -2385128.3 6212906 358.36663 182.77592 124.57195 137.16895 -8.4111676 15.683025 33 413400 0 221.75814 -2385128.3 0 -2385128.3 6212906 358.17854 182.66579 124.43008 137.13334 -8.3956201 15.698052 34 413400 0 221.69847 -2385128.3 0 -2385128.3 6212906 358.12004 182.62865 124.34673 137.1676 -8.4288842 15.733562 35 413400 0 221.70398 -2385128.3 0 -2385128.3 6212906 358.05548 182.65546 124.40099 137.07073 -8.4275635 15.742593 36 413400 0 221.63914 -2385128.4 0 -2385128.4 6212906 357.97964 182.59696 124.34082 137.06516 -8.4187265 15.755456 37 413400 0 221.5418 -2385128.4 0 -2385128.4 6212906 357.82515 182.52062 124.27962 137.01785 -8.3952372 15.764611 38 413400 0 221.44659 -2385128.4 0 -2385128.4 6212906 357.65057 182.44229 124.2469 136.94643 -8.4047416 15.78394 39 413400 0 221.4194 -2385128.4 0 -2385128.4 6212906 357.5587 182.43764 124.26187 136.83646 -8.4169485 15.798106 40 413400 0 221.29844 -2385128.4 0 -2385128.4 6212906 357.54585 182.32426 124.02522 136.96883 -8.4352971 15.816633 41 413400 0 221.06251 -2385128.5 0 -2385128.5 6212906 357.28126 182.09771 123.80856 136.91816 -8.3795358 15.792406 42 413400 0 220.67564 -2385128.5 0 -2385128.5 6212906 356.83438 181.72023 123.4723 136.8385 -8.3486047 15.792956 43 413400 0 220.28439 -2385128.6 0 -2385128.6 6212906 356.39013 181.30633 123.15671 136.78391 -8.4109101 15.850095 44 413400 0 220.24211 -2385128.7 0 -2385128.7 6212906 356.26722 181.27183 123.18727 136.64249 -8.4340098 15.864699 45 413400 0 220.20763 -2385128.7 0 -2385128.7 6212906 356.33402 181.23011 123.05877 136.77944 -8.4545662 15.87007 46 413400 0 220.17317 -2385128.7 0 -2385128.7 6212906 356.38106 181.17985 122.95858 136.8803 -8.4754776 15.881073 47 413400 0 220.15717 -2385128.7 0 -2385128.7 6212906 356.40876 181.13859 122.92416 136.90078 -8.4786773 15.872946 48 413400 0 220.05759 -2385128.7 0 -2385128.7 6212906 356.28701 181.0226 122.86315 136.90023 -8.4713797 15.855912 49 413400 0 219.99155 -2385128.7 0 -2385128.7 6212906 356.20801 180.94955 122.81708 136.88278 -8.4721222 15.849067 50 413400 0 219.9894 -2385128.7 0 -2385128.7 6212906 356.21002 180.94901 122.80917 136.85746 -8.4715587 15.849857 51 413400 0 219.96288 -2385128.7 0 -2385128.7 6212906 356.24744 180.92528 122.71592 136.93444 -8.4813948 15.860594 52 413400 0 219.91914 -2385128.8 0 -2385128.8 6212906 356.12525 180.90563 122.72653 136.8303 -8.4669034 15.852847 53 413400 0 219.8114 -2385128.8 0 -2385128.8 6212906 356.00362 180.81088 122.61969 136.82869 -8.4745099 15.877138 54 413400 0 219.76854 -2385128.8 0 -2385128.8 6212906 355.92576 180.78191 122.59794 136.78481 -8.4682264 15.882231 55 413400 0 219.75853 -2385128.8 0 -2385128.8 6212906 355.91286 180.77236 122.59039 136.7825 -8.4664132 15.879539 56 413400 0 219.71366 -2385128.8 0 -2385128.8 6212906 355.92659 180.70737 122.50702 136.86869 -8.4843786 15.901844 57 413400 0 219.69842 -2385128.8 0 -2385128.8 6212906 355.84276 180.69065 122.56185 136.77768 -8.4741226 15.892071 58 413400 0 219.64394 -2385128.8 0 -2385128.8 6212906 355.78827 180.63422 122.50932 136.78275 -8.4793263 15.89252 59 413400 0 219.62044 -2385128.8 0 -2385128.8 6212906 355.79616 180.60811 122.45705 136.81437 -8.4824819 15.895521 60 413400 0 219.61403 -2385128.8 0 -2385128.8 6212906 355.77954 180.6118 122.45076 136.77452 -8.4717733 15.879811 61 413400 0 219.56261 -2385128.8 0 -2385128.8 6212906 355.78403 180.55695 122.34685 136.84687 -8.4831268 15.884349 62 413400 0 219.53527 -2385128.8 0 -2385128.8 6212906 355.78273 180.5282 122.29489 136.86533 -8.4844114 15.880238 63 413400 0 219.5503 -2385128.8 0 -2385128.8 6212906 355.76903 180.54413 122.33774 136.82129 -8.4759793 15.872954 64 413400 0 219.54405 -2385128.9 0 -2385128.9 6212906 355.75016 180.52227 122.35973 136.83761 -8.4789213 15.877949 65 413400 0 219.51538 -2385128.9 0 -2385128.9 6212906 355.72769 180.48847 122.32998 136.86192 -8.483121 15.889133 66 413400 0 219.47005 -2385128.9 0 -2385128.9 6212906 355.64265 180.44832 122.31917 136.8232 -8.4869858 15.905991 67 413400 0 219.43519 -2385128.9 0 -2385128.9 6212906 355.57377 180.42568 122.30613 136.7667 -8.486858 15.904642 68 413400 0 219.36284 -2385128.9 0 -2385128.9 6212906 355.56052 180.3621 122.16591 136.82406 -8.483598 15.897678 69 413400 0 219.31234 -2385128.9 0 -2385128.9 6212906 355.52041 180.32707 122.08954 136.80452 -8.4704805 15.884625 70 413400 0 219.31025 -2385128.9 0 -2385128.9 6212906 355.45963 180.32811 122.14301 136.72458 -8.4702585 15.886202 71 413400 0 219.28673 -2385128.9 0 -2385128.9 6212906 355.44719 180.29606 122.11694 136.75049 -8.4839251 15.899752 72 413400 0 219.27893 -2385128.9 0 -2385128.9 6212906 355.48523 180.27403 122.07752 136.81142 -8.4834552 15.898214 73 413400 0 219.28113 -2385128.9 0 -2385128.9 6212906 355.50352 180.2646 122.07526 136.83546 -8.4826875 15.892905 74 413400 0 219.26152 -2385128.9 0 -2385128.9 6212906 355.46482 180.2418 122.07794 136.82386 -8.489325 15.895126 75 413400 0 219.24227 -2385128.9 0 -2385128.9 6212906 355.44729 180.22209 122.05744 136.82612 -8.4886782 15.896714 76 413400 0 219.23518 -2385128.9 0 -2385128.9 6212906 355.41569 180.23108 122.05876 136.75267 -8.4709184 15.886274 77 413400 0 219.14314 -2385128.9 0 -2385128.9 6212906 355.32667 180.17799 121.92477 136.68858 -8.4680357 15.882789 78 413400 0 218.99837 -2385128.9 0 -2385128.9 6212906 355.21458 180.04644 121.73408 136.72486 -8.4868746 15.892688 79 413400 0 219.0223 -2385129 0 -2385129 6212906 355.18253 180.03798 121.84639 136.69084 -8.4649431 15.880997 80 413400 0 218.99573 -2385129 0 -2385129 6212906 355.19166 179.97556 121.81997 136.79203 -8.4881035 15.900299 81 413400 0 218.97992 -2385129 0 -2385129 6212906 355.19548 179.96302 121.78128 136.81509 -8.4982731 15.90787 82 413400 0 218.97926 -2385129 0 -2385129 6212906 355.18063 179.96875 121.78839 136.7818 -8.4887536 15.903816 83 413400 0 218.94072 -2385129 0 -2385129 6212906 355.15421 179.93535 121.73259 136.79294 -8.4976114 15.908562 84 413400 0 218.91316 -2385129 0 -2385129 6212906 355.09787 179.91819 121.72343 136.73073 -8.471896 15.885473 85 413400 0 218.62812 -2385129 0 -2385129 6212906 354.86455 179.64775 121.37207 136.75399 -8.4344703 15.853691 86 413400 0 217.84303 -2385129.1 0 -2385129.1 6212906 354.17155 178.86727 120.49025 136.84773 -8.5478334 15.970265 87 413400 0 217.27983 -2385129.2 0 -2385129.2 6212906 353.56534 178.33078 119.94336 136.67622 -8.5660445 16.017321 88 413400 0 217.10607 -2385129.3 0 -2385129.3 6212906 353.43165 178.14871 119.73785 136.69362 -8.5135387 15.97742 89 413400 0 216.9018 -2385129.3 0 -2385129.3 6212906 353.34705 177.93011 119.42823 136.90933 -8.5716567 16.0021 90 413400 0 216.83025 -2385129.3 0 -2385129.3 6212906 353.20366 177.8601 119.427 136.82021 -8.5574485 15.989157 91 413400 0 216.87488 -2385129.3 0 -2385129.3 6212906 353.15899 177.90615 119.5595 136.66793 -8.5246905 15.984842 92 413400 0 216.85422 -2385129.3 0 -2385129.3 6212906 353.16121 177.88641 119.51506 136.69646 -8.5540192 16.010179 93 413400 0 216.82992 -2385129.3 0 -2385129.3 6212906 353.16769 177.86709 119.45498 136.7346 -8.5644902 16.007547 94 413400 0 216.82686 -2385129.3 0 -2385129.3 6212906 353.15881 177.86626 119.4555 136.71543 -8.5495256 15.993933 95 413400 0 216.82961 -2385129.3 0 -2385129.3 6212906 353.14615 177.86621 119.47645 136.69411 -8.5489248 15.997211 96 413400 0 216.83078 -2385129.3 0 -2385129.3 6212906 353.14732 177.86002 119.48499 136.70176 -8.5547246 16.001496 97 413400 0 216.82399 -2385129.4 0 -2385129.4 6212906 353.16891 177.8345 119.46856 136.7486 -8.5582258 16.002756 98 413400 0 216.82865 -2385129.4 0 -2385129.4 6212906 353.17282 177.83952 119.47363 136.73715 -8.55264 15.994453 99 413400 0 216.81412 -2385129.4 0 -2385129.4 6212906 353.16571 177.8307 119.44594 136.74185 -8.5566669 15.992757 100 413400 0 216.81005 -2385129.4 0 -2385129.4 6212906 353.15397 177.83465 119.44154 136.71595 -8.5451429 15.984335 101 413400 0 216.79649 -2385129.4 0 -2385129.4 6212906 353.13944 177.82657 119.42345 136.70489 -8.559296 15.998744 102 413400 0 216.74527 -2385129.4 0 -2385129.4 6212906 353.09323 177.78756 119.35502 136.68947 -8.5590797 16.011628 103 413400 0 216.67755 -2385129.4 0 -2385129.4 6212906 353.02061 177.72909 119.28294 136.67154 -8.5267823 15.982466 104 413400 0 216.63282 -2385129.4 0 -2385129.4 6212906 352.99358 177.67692 119.22796 136.70509 -8.5477809 15.990115 105 413400 0 216.64264 -2385129.4 0 -2385129.4 6212906 352.96537 177.65466 119.30788 136.67097 -8.5193369 15.980523 106 413400 0 216.61685 -2385129.4 0 -2385129.4 6212906 352.96463 177.61374 119.27219 136.72438 -8.5432414 15.997211 107 413400 0 216.58638 -2385129.4 0 -2385129.4 6212906 352.95863 177.59295 119.20755 136.75197 -8.5528255 15.996268 108 413400 0 216.57756 -2385129.4 0 -2385129.4 6212906 352.94264 177.59132 119.19871 136.72941 -8.5457081 15.989525 109 413400 0 216.57252 -2385129.4 0 -2385129.4 6212906 352.92346 177.58894 119.20515 136.69956 -8.5385248 15.985231 110 413400 0 216.5703 -2385129.4 0 -2385129.4 6212906 352.92834 177.58384 119.19871 136.71074 -8.5424457 15.987318 111 413400 0 216.57837 -2385129.4 0 -2385129.4 6212906 352.93963 177.58774 119.20772 136.71216 -8.5391594 15.984341 112 413400 0 216.59029 -2385129.4 0 -2385129.4 6212906 352.97146 177.58871 119.21071 136.73542 -8.5420948 15.983403 113 413400 0 216.56851 -2385129.4 0 -2385129.4 6212906 353.01 177.54679 119.14873 136.82885 -8.576052 15.996988 114 413400 0 216.55575 -2385129.4 0 -2385129.4 6212906 353.03149 177.50779 119.12798 136.86605 -8.5660547 15.977466 115 413400 0 216.53793 -2385129.4 0 -2385129.4 6212906 353.01313 177.4889 119.11177 136.84847 -8.5575546 15.970491 116 413400 0 216.48251 -2385129.5 0 -2385129.5 6212906 352.95315 177.44756 119.0468 136.81166 -8.5553506 15.969862 117 413400 0 216.43867 -2385129.5 0 -2385129.5 6212906 352.88562 177.42783 119.00255 136.74616 -8.5273434 15.951928 118 413400 0 216.36021 -2385129.5 0 -2385129.5 6212906 352.79391 177.38248 118.90425 136.69705 -8.525149 15.956882 119 413400 0 216.27978 -2385129.5 0 -2385129.5 6212906 352.68938 177.3089 118.84106 136.67825 -8.5609272 15.9975 120 413400 0 216.19763 -2385129.5 0 -2385129.5 6212906 352.52153 177.21651 118.85485 136.60706 -8.5355318 16.009102 121 413400 0 216.14861 -2385129.5 0 -2385129.5 6212906 352.51009 177.15804 118.7777 136.67854 -8.5389608 16.009269 122 413400 0 216.11793 -2385129.5 0 -2385129.5 6212906 352.52335 177.11936 118.71108 136.72337 -8.5405141 16.003588 123 413400 0 216.10541 -2385129.5 0 -2385129.5 6212906 352.50898 177.1047 118.70255 136.69511 -8.5324992 15.998193 124 413400 0 216.0615 -2385129.5 0 -2385129.5 6212906 352.45862 177.06178 118.66409 136.68618 -8.5417437 16.004917 125 413400 0 216.05898 -2385129.5 0 -2385129.5 6212906 352.4533 177.06212 118.66153 136.67369 -8.5420394 16.001744 126 413400 0 216.04701 -2385129.5 0 -2385129.5 6212906 352.46644 177.04968 118.6249 136.69616 -8.5410175 15.99462 127 413400 0 216.04813 -2385129.5 0 -2385129.5 6212906 352.47351 177.04712 118.62376 136.69028 -8.536284 15.984791 128 413400 0 216.03538 -2385129.6 0 -2385129.6 6212906 352.48914 177.02123 118.59576 136.71849 -8.5413229 15.982189 129 413400 0 216.03613 -2385129.6 0 -2385129.6 6212906 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209.32054 -2385130.4 0 -2385130.4 6212906 348.53421 168.95982 110.46758 136.53824 -8.5522804 16.057067 901 413400 0 209.3204 -2385130.4 0 -2385130.4 6212906 348.53405 168.95967 110.46747 136.53818 -8.5522853 16.05708 902 413400 0 209.32039 -2385130.4 0 -2385130.4 6212906 348.53401 168.95966 110.4675 136.53816 -8.5522557 16.057068 903 413400 0 209.32038 -2385130.4 0 -2385130.4 6212906 348.53404 168.95961 110.46748 136.53821 -8.5522176 16.057044 904 413400 0 209.32037 -2385130.4 0 -2385130.4 6212906 348.53416 168.95954 110.4674 136.53835 -8.5521565 16.057012 905 413400 0 209.32037 -2385130.4 0 -2385130.4 6212906 348.53444 168.95945 110.46722 136.53857 -8.5520864 16.056999 906 413400 0 209.32036 -2385130.4 0 -2385130.4 6212906 348.53455 168.95941 110.46713 136.53863 -8.5520752 16.057006 907 413400 0 209.32028 -2385130.4 0 -2385130.4 6212906 348.53443 168.95932 110.46709 136.53846 -8.5521246 16.057028 908 413400 0 209.32023 -2385130.4 0 -2385130.4 6212906 348.53439 168.95929 110.46702 136.53841 -8.5521432 16.057046 909 413400 0 209.32018 -2385130.4 0 -2385130.4 6212906 348.53436 168.95924 110.46693 136.53843 -8.5521493 16.057057 910 413400 0 209.32004 -2385130.4 0 -2385130.4 6212906 348.53422 168.95909 110.46681 136.53842 -8.5521578 16.05705 911 413400 0 209.31988 -2385130.4 0 -2385130.4 6212906 348.53397 168.95889 110.46679 136.5383 -8.5521609 16.057033 912 413400 0 209.31972 -2385130.4 0 -2385130.4 6212906 348.53378 168.95865 110.46672 136.53814 -8.5521988 16.057077 913 413400 0 209.31925 -2385130.4 0 -2385130.4 6212906 348.5336 168.95799 110.46616 136.53807 -8.5523194 16.057191 914 413400 0 209.31906 -2385130.4 0 -2385130.4 6212906 348.53366 168.95776 110.46576 136.53821 -8.5523128 16.057182 915 413400 0 209.31895 -2385130.4 0 -2385130.4 6212906 348.53365 168.95768 110.46552 136.53827 -8.5521892 16.05711 916 413400 0 209.31883 -2385130.4 0 -2385130.4 6212906 348.53359 168.95755 110.46535 136.53829 -8.5521127 16.057045 917 413400 0 209.31883 -2385130.4 0 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16.05705 926 413400 0 209.3186 -2385130.4 0 -2385130.4 6212906 348.53407 168.9571 110.46463 136.53869 -8.5521257 16.057081 927 413400 0 209.31809 -2385130.4 0 -2385130.4 6212906 348.5337 168.95644 110.46412 136.53862 -8.5520617 16.057038 928 413400 0 209.31697 -2385130.4 0 -2385130.4 6212906 348.53303 168.95495 110.46292 136.53851 -8.5519639 16.056842 929 413400 0 209.31597 -2385130.4 0 -2385130.4 6212906 348.53317 168.95366 110.46109 136.53902 -8.5519627 16.056872 930 413400 0 209.31498 -2385130.4 0 -2385130.4 6212906 348.53353 168.95236 110.45905 136.53959 -8.5521003 16.057133 931 413400 0 209.31316 -2385130.4 0 -2385130.4 6212906 348.53335 168.94981 110.45632 136.53974 -8.5525328 16.057414 932 413400 0 209.30975 -2385130.4 0 -2385130.4 6212906 348.53171 168.94512 110.45241 136.53932 -8.5531158 16.057484 933 413400 0 209.3035 -2385130.4 0 -2385130.4 6212906 348.52835 168.93716 110.44498 136.53912 -8.5532462 16.057467 934 413400 0 209.30172 -2385130.4 0 -2385130.4 6212906 348.5279 168.93519 110.44208 136.5397 -8.5528109 16.057437 935 413400 0 209.30112 -2385130.4 0 -2385130.4 6212906 348.52798 168.93451 110.44087 136.54004 -8.5525745 16.05732 936 413400 0 209.301 -2385130.4 0 -2385130.4 6212906 348.52794 168.93431 110.44074 136.53998 -8.5525457 16.057258 937 413400 0 209.3009 -2385130.4 0 -2385130.4 6212906 348.52789 168.9341 110.4407 136.53986 -8.5525141 16.057225 938 413400 0 209.30085 -2385130.4 0 -2385130.4 6212906 348.52812 168.93395 110.44047 136.53997 -8.5524871 16.057278 939 413400 0 209.30073 -2385130.4 0 -2385130.4 6212906 348.52873 168.93362 110.43985 136.5403 -8.5524534 16.057333 940 413400 0 209.30063 -2385130.4 0 -2385130.4 6212906 348.52865 168.93345 110.4398 136.54018 -8.5523962 16.057252 941 413400 0 209.30052 -2385130.4 0 -2385130.4 6212906 348.52853 168.9333 110.43974 136.54008 -8.5523105 16.057187 942 413400 0 209.30048 -2385130.4 0 -2385130.4 6212906 348.52851 168.93326 110.43966 136.54013 -8.552265 16.057197 943 413400 0 209.30044 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16.057198 952 413400 0 209.29989 -2385130.4 0 -2385130.4 6212906 348.52837 168.93229 110.439 136.53989 -8.5521642 16.057193 953 413400 0 209.29988 -2385130.4 0 -2385130.4 6212906 348.52842 168.93227 110.43895 136.53991 -8.5521547 16.057197 954 413400 0 209.29987 -2385130.4 0 -2385130.4 6212906 348.52844 168.93225 110.43892 136.53993 -8.5521465 16.057191 955 413400 0 209.29987 -2385130.4 0 -2385130.4 6212906 348.52844 168.93225 110.43892 136.53993 -8.5521465 16.057191 Loop time of 1889.03 on 4 procs for 955 steps with 413400 atoms 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2385117.34782594 -2385130.43930359 -2385130.43930359 Force two-norm initial, final = 10.355987 0.0012026538 Force max component initial, final = 0.57003511 3.6724394e-05 Final line search alpha, max atom move = 0.0078125 2.8690933e-07 Iterations, force evaluations = 955 4172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1785.5 | 1809.2 | 1837.8 | 44.1 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 43.846 | 72.318 | 95.944 | 220.1 | 3.83 Output | 0.99978 | 1.0078 | 1.0256 | 1.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.489 | | | 0.34 Nlocal: 103350 ave 104208 max 102492 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 41417 ave 42270 max 40564 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 8.06053e+06 ave 8.12786e+06 max 7.99334e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 32242132 Ave neighs/atom = 77.992579 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 = 74 111 23 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 : 955 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) = 68.98 | 69.21 | 69.43 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 955 413400 0 209.29987 -2385130.4 0 -2385130.4 6212906 348.52844 168.93225 110.43892 136.53993 -8.5521465 16.057191 956 413400 0 -50.488028 -2385130.5 0 -2385130.5 6213465.7 61.494252 -81.852493 -131.10584 135.27162 7.0148358 1.8424284 957 413400 0 -9.528814 -2385130.5 0 -2385130.5 6213377.2 -38.342802 4.921851 4.8345088 123.90212 -56.311446 -39.577674 958 413400 0 5.5690448 -2385130.5 0 -2385130.5 6213344.6 -55.193669 29.917143 41.98366 118.68814 -16.929383 -21.176902 959 413400 0 -1.5733054 -2385130.6 0 -2385130.6 6213359.9 -48.802709 17.194326 26.888467 112.16734 25.0839 10.289277 960 413400 0 -14.546404 -2385130.6 0 -2385130.6 6213387.8 -7.6310068 -17.693615 -18.31459 85.085914 8.4625398 39.814257 961 413400 0 -3.1211312 -2385130.6 0 -2385130.6 6213363.2 10.396209 -8.6357437 -11.123859 79.355543 -12.58219 9.2331297 962 413400 0 4.4775012 -2385130.6 0 -2385130.6 6213346.8 16.804082 -0.08206716 -3.2895113 74.626727 14.207999 -4.1482038 963 413400 0 9.7559728 -2385130.6 0 -2385130.6 6213335.4 14.4036 10.183675 4.6806438 56.051052 6.2744556 -42.049574 964 413400 0 -7.8549351 -2385130.6 0 -2385130.6 6213373.2 -17.764888 1.1652853 -6.9652026 18.537318 -20.246549 -12.086802 965 413400 0 -4.1625937 -2385130.6 0 -2385130.6 6213365.2 -14.526856 4.6672614 -2.6281864 13.685276 3.8005467 4.1863509 966 413400 0 8.826085 -2385130.6 0 -2385130.6 6213337.2 2.5642689 13.682619 10.231367 8.4231679 5.3479826 5.0610365 967 413400 0 4.2634959 -2385130.6 0 -2385130.6 6213347.1 -0.21850521 7.5795101 5.429483 7.0388092 -2.653962 0.050680097 968 413400 0 -0.97528118 -2385130.6 0 -2385130.6 6213358.4 -4.1695178 1.2919575 -0.048283203 6.297607 -1.5239065 -0.97452683 969 413400 0 -0.1095206 -2385130.6 0 -2385130.6 6213356.5 -2.8043218 1.7970622 0.67869776 6.0704259 0.97379074 0.25827838 970 413400 0 2.7049418 -2385130.6 0 -2385130.6 6213350.4 3.4210619 2.2047941 2.4889693 4.464341 0.52778776 1.2843587 971 413400 0 0.48966737 -2385130.6 0 -2385130.6 6213355.2 1.6082917 -0.26896265 0.12967309 4.1142312 -0.61945293 0.1539934 972 413400 0 -1.0795538 -2385130.6 0 -2385130.6 6213358.6 -0.075538383 -1.7170909 -1.4460321 3.8180278 0.63663051 -0.13377863 973 413400 0 -2.122153 -2385130.6 0 -2385130.6 6213360.8 -2.6995928 -1.3183715 -2.3484948 1.523027 -0.10202552 -2.373988 974 413400 0 -0.36954915 -2385130.6 0 -2385130.6 6213357.1 -1.5905674 0.97330022 -0.49138032 0.35926893 0.1177634 -1.178533 975 413400 0 -0.051668059 -2385130.6 0 -2385130.6 6213356.4 -1.091001 1.0839706 -0.14797384 0.33395613 0.095272718 -0.31448033 976 413400 0 0.028158169 -2385130.6 0 -2385130.6 6213356.2 -0.73275706 0.84842148 -0.031189912 0.29642305 -0.088579526 0.067014837 977 413400 0 -0.018582414 -2385130.6 0 -2385130.6 6213356.3 -0.51748373 0.50713908 -0.045402589 0.25908792 0.16647668 0.040604749 978 413400 0 -0.01318588 -2385130.6 0 -2385130.6 6213356.3 -0.37332918 0.36007962 -0.026308084 0.23751804 -0.036493237 -0.04761715 979 413400 0 0.03719131 -2385130.6 0 -2385130.6 6213356.2 -0.038627969 0.10423307 0.045968833 0.18374425 0.14294684 0.11842265 980 413400 0 0.035197751 -2385130.6 0 -2385130.6 6213356.2 0.030674305 0.026856482 0.048062466 0.16885573 0.086087717 0.10038771 981 413400 0 0.035197751 -2385130.6 0 -2385130.6 6213356.2 0.030674305 0.026856482 0.048062466 0.16885573 0.086087717 0.10038771 Loop time of 75.4142 on 4 procs for 26 steps with 413400 atoms 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2385130.43930359 -2385130.59395774 -2385130.59395774 Force two-norm initial, final = 1623.0662 2.1708346 Force max component initial, final = 1351.5205 1.6671459 Final line search alpha, max atom move = 1.8305284e-09 3.0517578e-09 Iterations, force evaluations = 26 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.648 | 70.941 | 72.484 | 13.2 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1737 | 2.7165 | 4.0044 | 67.6 | 3.60 Output | 0.022733 | 0.022943 | 0.023459 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.734 | | | 2.30 Nlocal: 103350 ave 103974 max 102726 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 41416.8 ave 42098 max 40737 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 8.06057e+06 ave 8.10958e+06 max 8.01219e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 32242288 Ave neighs/atom = 77.992956 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:32:50