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 (240.05898 359.85833 72.06861) with tilt (0 -0.41683727 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms reading velocities ... 413400 velocities read_data CPU = 1.531 seconds Changing box ... triclinic box = (0 0 0) to (240.05898 359.85833 72.06861) with tilt (0 -0.41683727 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_601539325066_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 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 59 88 18 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) = 97.28 | 97.68 | 98.09 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 413400 0 387.65599 -2385151.8 0 -2385151.8 6225807.2 455.04388 320.40839 387.5157 88.8278 0.2769484 0.28707255 1 413400 0 385.08235 -2385153.4 0 -2385153.4 6225807.2 453.18045 318.17831 383.88828 89.437239 0.32101178 0.28824248 2 413400 0 386.44518 -2385155 0 -2385155 6225807.2 454.32167 318.86997 386.14391 90.1412 0.077189273 0.30026965 3 413400 0 388.65711 -2385156.1 0 -2385156.1 6225807.2 456.84061 321.1449 387.98581 91.051641 -0.42962647 0.52808669 4 413400 0 394.8676 -2385157.4 0 -2385157.4 6225807.2 462.5446 326.71845 395.33974 92.60841 -1.8837507 1.1036373 5 413400 0 398.5894 -2385158 0 -2385158 6225807.2 467.01209 331.13853 397.61757 94.575814 -3.355993 1.789098 6 413400 0 395.87125 -2385158.5 0 -2385158.5 6225807.2 464.44282 328.78093 394.38999 94.914641 -3.4069676 1.8028338 7 413400 0 392.5728 -2385158.9 0 -2385158.9 6225807.2 460.22403 325.4984 391.99597 95.147893 -3.6323036 1.7445866 8 413400 0 389.31823 -2385159.2 0 -2385159.2 6225807.2 456.50898 322.79315 388.65256 95.617408 -3.8957209 1.6909434 9 413400 0 389.70422 -2385159.4 0 -2385159.4 6225807.2 456.8325 323.3934 388.88675 95.77713 -3.9960357 1.6364795 10 413400 0 390.5462 -2385159.5 0 -2385159.5 6225807.2 457.04468 324.4627 390.13123 95.904382 -4.2344179 1.4405315 11 413400 0 391.14955 -2385160.1 0 -2385160.1 6225807.2 456.32859 327.29075 389.82931 97.350113 -5.152483 0.6851071 12 413400 0 391.17912 -2385160.5 0 -2385160.5 6225807.2 455.03111 329.10671 389.39953 98.856625 -5.9876064 0.10435076 13 413400 0 387.67102 -2385161.2 0 -2385161.2 6225807.2 450.17606 327.1165 385.72051 101.09722 -6.6747834 -0.22727071 14 413400 0 386.35202 -2385161.5 0 -2385161.5 6225807.2 448.64186 326.73405 383.68015 102.3557 -6.9044958 -0.29465497 15 413400 0 386.81235 -2385161.7 0 -2385161.7 6225807.2 449.0222 327.36016 384.05468 102.42392 -6.8214303 -0.22750258 16 413400 0 387.76015 -2385161.8 0 -2385161.8 6225807.2 449.64501 328.4366 385.19886 102.46549 -6.6764307 -0.096940527 17 413400 0 388.54367 -2385162 0 -2385162 6225807.2 450.25312 329.58831 385.78958 102.76605 -6.4275289 0.10266022 18 413400 0 388.00503 -2385162 0 -2385162 6225807.2 449.79182 329.15475 385.06851 103.00485 -6.3453621 0.16522215 19 413400 0 387.47446 -2385162.1 0 -2385162.1 6225807.2 449.1018 328.74015 384.58143 103.41319 -6.1043393 0.39478496 20 413400 0 386.74889 -2385162.4 0 -2385162.4 6225807.2 448.36861 328.7643 383.11376 105.12451 -5.0455524 1.3604757 21 413400 0 387.83708 -2385162.9 0 -2385162.9 6225807.2 450.03063 330.50924 382.97136 110.16817 -1.6008013 5.0235772 22 413400 0 388.65097 -2385163.4 0 -2385163.4 6225807.2 451.43667 331.0393 383.47694 112.74464 0.35275323 6.9685146 23 413400 0 388.67097 -2385163.9 0 -2385163.9 6225807.2 451.92921 331.0607 383.02298 114.20901 1.4061738 7.8336066 24 413400 0 388.45924 -2385164.2 0 -2385164.2 6225807.2 451.40642 330.92926 383.04204 114.11283 1.5935462 7.6574915 25 413400 0 387.64826 -2385164.4 0 -2385164.4 6225807.2 450.86206 330.10764 381.9751 114.24387 1.8898519 7.3767636 26 413400 0 387.07623 -2385164.6 0 -2385164.6 6225807.2 450.63632 329.33533 381.25705 114.40253 2.1871868 7.2356271 27 413400 0 386.95371 -2385164.7 0 -2385164.7 6225807.2 450.59427 329.01226 381.25459 114.50947 2.2590611 7.2950017 28 413400 0 386.39348 -2385164.9 0 -2385164.9 6225807.2 450.95352 327.81576 380.41115 115.06394 2.5757173 7.4147207 29 413400 0 385.90338 -2385165 0 -2385165 6225807.2 451.20769 326.86782 379.63463 115.44441 2.7965455 7.4354309 30 413400 0 385.99348 -2385165.1 0 -2385165.1 6225807.2 451.77764 326.53861 379.66418 115.60162 2.9913794 7.4588193 31 413400 0 386.25428 -2385165.3 0 -2385165.3 6225807.2 453.22869 326.01768 379.51647 116.08477 3.3596771 7.4615571 32 413400 0 386.21455 -2385165.4 0 -2385165.4 6225807.2 453.58355 325.68568 379.37441 116.30989 3.4563461 7.4601517 33 413400 0 386.0741 -2385165.5 0 -2385165.5 6225807.2 454.00583 325.08405 379.13243 116.72143 3.581828 7.4659508 34 413400 0 385.73539 -2385165.6 0 -2385165.6 6225807.2 455.24172 323.84364 378.12082 117.80037 3.8873558 7.4119584 35 413400 0 385.92912 -2385165.8 0 -2385165.8 6225807.2 458.46535 322.0758 377.24622 119.95665 4.366921 7.1847777 36 413400 0 386.85013 -2385166.2 0 -2385166.2 6225807.2 462.29085 320.96476 377.29478 122.46269 4.6369981 6.8623407 37 413400 0 388.19094 -2385166.4 0 -2385166.4 6225807.2 466.341 320.38875 377.84308 124.93928 4.8091187 6.5405731 38 413400 0 388.69866 -2385166.5 0 -2385166.5 6225807.2 468.29873 319.94986 377.84739 126.11773 4.9244135 6.441952 39 413400 0 388.57125 -2385166.6 0 -2385166.6 6225807.2 469.05617 319.09523 377.56237 126.49772 5.1117381 6.5417774 40 413400 0 388.42826 -2385166.7 0 -2385166.7 6225807.2 469.50685 318.49848 377.27946 126.6808 5.2309416 6.6040735 41 413400 0 388.33289 -2385166.8 0 -2385166.8 6225807.2 469.58425 318.2787 377.13571 126.67455 5.2700708 6.6220453 42 413400 0 388.26922 -2385166.8 0 -2385166.8 6225807.2 469.7971 317.96306 377.04749 126.65196 5.3343172 6.6787376 43 413400 0 388.15118 -2385166.9 0 -2385166.9 6225807.2 470.18357 317.45379 376.81617 126.65518 5.4556718 6.7629648 44 413400 0 388.08526 -2385166.9 0 -2385166.9 6225807.2 471.0015 316.7086 376.54569 126.765 5.6211472 6.9089684 45 413400 0 388.16051 -2385167 0 -2385167 6225807.2 471.60244 316.33662 376.54248 126.90049 5.702309 6.9895662 46 413400 0 388.21449 -2385167 0 -2385167 6225807.2 472.16297 315.98453 376.49597 127.1681 5.7802081 7.0140883 47 413400 0 388.26628 -2385167.1 0 -2385167.1 6225807.2 472.77481 315.65698 376.36706 127.60942 5.8404725 6.9966989 48 413400 0 388.60152 -2385167.2 0 -2385167.2 6225807.2 474.34492 315.05029 376.40934 128.79528 5.9941137 6.9159306 49 413400 0 388.71141 -2385167.2 0 -2385167.2 6225807.2 474.88109 314.83442 376.41873 129.24749 6.0614977 6.8770126 50 413400 0 388.82844 -2385167.3 0 -2385167.3 6225807.2 475.73518 314.46031 376.28984 130.02522 6.1407784 6.7961965 51 413400 0 388.86544 -2385167.3 0 -2385167.3 6225807.2 476.03413 314.32068 376.2415 130.32164 6.1625378 6.7516365 52 413400 0 388.88744 -2385167.4 0 -2385167.4 6225807.2 476.43025 314.15191 376.08017 130.74195 6.1847504 6.6772011 53 413400 0 389.03358 -2385167.4 0 -2385167.4 6225807.2 477.00087 314.01895 376.08091 131.33951 6.1888669 6.5720641 54 413400 0 389.20108 -2385167.5 0 -2385167.5 6225807.2 477.51614 313.97371 376.11337 131.8584 6.175569 6.475234 55 413400 0 389.25617 -2385167.5 0 -2385167.5 6225807.2 477.73484 313.94143 376.09225 132.06084 6.1785249 6.4346631 56 413400 0 389.39546 -2385167.5 0 -2385167.5 6225807.2 478.081 313.95814 376.14725 132.35957 6.1896974 6.3755376 57 413400 0 389.43886 -2385167.6 0 -2385167.6 6225807.2 478.22282 313.91643 376.17731 132.53638 6.1974759 6.3564065 58 413400 0 389.46549 -2385167.6 0 -2385167.6 6225807.2 478.3519 313.87072 376.17385 132.67359 6.2011474 6.3422634 59 413400 0 389.45438 -2385167.6 0 -2385167.6 6225807.2 478.41832 313.81435 376.13047 132.74288 6.2164125 6.3284909 60 413400 0 389.44714 -2385167.6 0 -2385167.6 6225807.2 478.48515 313.77219 376.08409 132.80344 6.2245458 6.3265703 61 413400 0 389.47017 -2385167.6 0 -2385167.6 6225807.2 478.58824 313.72626 376.09601 132.86316 6.237988 6.3275062 62 413400 0 389.608 -2385167.6 0 -2385167.6 6225807.2 479.17396 313.51952 376.13052 133.18512 6.3181039 6.3057775 63 413400 0 389.92029 -2385167.7 0 -2385167.7 6225807.2 480.58773 313.10749 376.06566 134.04561 6.4792043 6.2442636 64 413400 0 390.27279 -2385167.8 0 -2385167.8 6225807.2 482.08465 312.69184 376.04189 135.0597 6.6407094 6.1529498 65 413400 0 390.9061 -2385167.8 0 -2385167.8 6225807.2 484.58268 312.13739 375.99823 136.80287 6.8581081 5.9528861 66 413400 0 391.09326 -2385167.9 0 -2385167.9 6225807.2 485.45349 311.84157 375.98472 137.51118 6.9259928 5.8575156 67 413400 0 391.2122 -2385168 0 -2385168 6225807.2 485.85907 311.67728 376.10024 137.95205 6.9542184 5.785483 68 413400 0 391.25029 -2385168 0 -2385168 6225807.2 486.21736 311.5223 376.01119 138.4327 6.9726713 5.6975605 69 413400 0 391.17093 -2385168 0 -2385168 6225807.2 486.25352 311.40447 375.85479 138.60672 6.9823854 5.6549279 70 413400 0 391.15622 -2385168.1 0 -2385168.1 6225807.2 486.22665 311.3836 375.85841 138.64379 6.9802973 5.6407576 71 413400 0 391.12204 -2385168.1 0 -2385168.1 6225807.2 486.17812 311.37879 375.8092 138.70189 6.9675711 5.622345 72 413400 0 391.09346 -2385168.1 0 -2385168.1 6225807.2 486.07635 311.40049 375.80355 138.77373 6.9503328 5.5949504 73 413400 0 391.07384 -2385168.1 0 -2385168.1 6225807.2 486.02978 311.38952 375.80222 138.77393 6.9473058 5.5899894 74 413400 0 391.04276 -2385168.1 0 -2385168.1 6225807.2 485.99445 311.37083 375.76299 138.77471 6.9472448 5.5930169 75 413400 0 391.04027 -2385168.1 0 -2385168.1 6225807.2 485.9748 311.37306 375.77296 138.77111 6.9469488 5.5951847 76 413400 0 391.01374 -2385168.1 0 -2385168.1 6225807.2 485.93798 311.36719 375.73607 138.78305 6.9443334 5.5981756 77 413400 0 390.94569 -2385168.1 0 -2385168.1 6225807.2 485.73075 311.38894 375.71738 138.80904 6.9396065 5.6165461 78 413400 0 390.90795 -2385168.1 0 -2385168.1 6225807.2 485.61685 311.42086 375.68613 138.84425 6.9383361 5.6260393 79 413400 0 390.88529 -2385168.1 0 -2385168.1 6225807.2 485.61536 311.40046 375.64005 138.85788 6.9388298 5.6255761 80 413400 0 390.88202 -2385168.2 0 -2385168.2 6225807.2 485.64652 311.36266 375.63688 138.85619 6.941052 5.626655 81 413400 0 390.87658 -2385168.2 0 -2385168.2 6225807.2 485.65919 311.35304 375.61752 138.86062 6.9413617 5.6283133 82 413400 0 390.87677 -2385168.2 0 -2385168.2 6225807.2 485.69424 311.32484 375.61124 138.85748 6.9518436 5.6342414 83 413400 0 390.88087 -2385168.2 0 -2385168.2 6225807.2 485.76174 311.28558 375.59529 138.87744 6.9686753 5.6390367 84 413400 0 390.8734 -2385168.2 0 -2385168.2 6225807.2 485.82811 311.23581 375.55628 138.91475 6.985124 5.643193 85 413400 0 390.87058 -2385168.2 0 -2385168.2 6225807.2 486.09804 311.07458 375.4391 139.02244 7.0473329 5.6593006 86 413400 0 390.89515 -2385168.2 0 -2385168.2 6225807.2 486.60844 310.79269 375.28433 139.22218 7.1530157 5.6900052 87 413400 0 390.89708 -2385168.3 0 -2385168.3 6225807.2 486.71853 310.69186 375.28084 139.29302 7.1860285 5.6953909 88 413400 0 390.87191 -2385168.3 0 -2385168.3 6225807.2 486.74417 310.63274 375.23882 139.38379 7.1829698 5.6803979 89 413400 0 390.84119 -2385168.3 0 -2385168.3 6225807.2 486.73168 310.59304 375.19884 139.46171 7.1863278 5.6537254 90 413400 0 390.78611 -2385168.4 0 -2385168.4 6225807.2 486.68338 310.56605 375.1089 139.59031 7.1818329 5.6043969 91 413400 0 390.76217 -2385168.4 0 -2385168.4 6225807.2 486.64542 310.5738 375.06728 139.69735 7.1597897 5.5685635 92 413400 0 390.76133 -2385168.4 0 -2385168.4 6225807.2 486.61694 310.57678 375.09027 139.70143 7.15728 5.5643397 93 413400 0 390.75254 -2385168.4 0 -2385168.4 6225807.2 486.59488 310.58044 375.08231 139.72365 7.1453197 5.5534175 94 413400 0 390.74461 -2385168.4 0 -2385168.4 6225807.2 486.5759 310.58892 375.06901 139.75303 7.1421846 5.5383964 95 413400 0 390.72927 -2385168.4 0 -2385168.4 6225807.2 486.56174 310.58151 375.04458 139.77572 7.140536 5.5288049 96 413400 0 390.72857 -2385168.4 0 -2385168.4 6225807.2 486.56222 310.58313 375.04038 139.7877 7.1395152 5.5258601 97 413400 0 390.72686 -2385168.4 0 -2385168.4 6225807.2 486.55735 310.58249 375.04076 139.8032 7.1420494 5.5177307 98 413400 0 390.71851 -2385168.4 0 -2385168.4 6225807.2 486.56719 310.58728 375.00105 139.91852 7.1358175 5.4756269 99 413400 0 390.72928 -2385168.4 0 -2385168.4 6225807.2 486.58653 310.61937 374.98195 140.10248 7.1273588 5.4029528 100 413400 0 390.70256 -2385168.4 0 -2385168.4 6225807.2 486.60247 310.58823 374.91697 140.17502 7.1352287 5.373292 101 413400 0 390.69593 -2385168.4 0 -2385168.4 6225807.2 486.62534 310.55782 374.90463 140.18903 7.1416043 5.3666515 102 413400 0 390.68064 -2385168.5 0 -2385168.5 6225807.2 486.69953 310.48823 374.85415 140.21508 7.1627274 5.361943 103 413400 0 390.67115 -2385168.5 0 -2385168.5 6225807.2 486.72205 310.46262 374.82877 140.22069 7.1719087 5.3661401 104 413400 0 390.66383 -2385168.5 0 -2385168.5 6225807.2 486.82698 310.37115 374.79336 140.20342 7.2033294 5.3823549 105 413400 0 390.66568 -2385168.5 0 -2385168.5 6225807.2 486.94654 310.27994 374.77054 140.18705 7.244919 5.4003519 106 413400 0 390.64206 -2385168.5 0 -2385168.5 6225807.2 486.99618 310.19831 374.7317 140.16778 7.2700641 5.4117082 107 413400 0 390.64071 -2385168.5 0 -2385168.5 6225807.2 487.04639 310.15917 374.71658 140.16071 7.2794253 5.4179109 108 413400 0 390.63806 -2385168.5 0 -2385168.5 6225807.2 487.089 310.11817 374.70701 140.16693 7.2926439 5.417755 109 413400 0 390.61019 -2385168.5 0 -2385168.5 6225807.2 487.14636 310.04726 374.63696 140.20633 7.3149153 5.4023766 110 413400 0 390.59571 -2385168.5 0 -2385168.5 6225807.2 487.20954 309.991 374.58659 140.25202 7.3337854 5.382355 111 413400 0 390.58843 -2385168.6 0 -2385168.6 6225807.2 487.19574 309.97722 374.59233 140.26376 7.3280471 5.3774406 112 413400 0 390.57003 -2385168.6 0 -2385168.6 6225807.2 487.16565 309.96788 374.57657 140.27435 7.325502 5.3701829 113 413400 0 390.55867 -2385168.6 0 -2385168.6 6225807.2 487.15643 309.96499 374.55457 140.2835 7.3246599 5.3657706 114 413400 0 390.54667 -2385168.6 0 -2385168.6 6225807.2 487.13631 309.96838 374.53533 140.30277 7.3219526 5.3618002 115 413400 0 390.533 -2385168.6 0 -2385168.6 6225807.2 487.09578 309.98052 374.52271 140.32677 7.3138219 5.3503753 116 413400 0 390.50737 -2385168.6 0 -2385168.6 6225807.2 487.01051 310.01122 374.50038 140.37084 7.2997064 5.3290829 117 413400 0 390.49363 -2385168.6 0 -2385168.6 6225807.2 486.97371 310.02838 374.47881 140.3946 7.2900467 5.3197136 118 413400 0 390.49431 -2385168.6 0 -2385168.6 6225807.2 486.94875 310.05063 374.48354 140.41127 7.2864881 5.3095528 119 413400 0 390.4862 -2385168.6 0 -2385168.6 6225807.2 486.91217 310.09758 374.44884 140.47065 7.2778005 5.2889007 120 413400 0 390.47984 -2385168.6 0 -2385168.6 6225807.2 486.8696 310.15095 374.41897 140.55084 7.2678014 5.2535053 121 413400 0 390.4658 -2385168.6 0 -2385168.6 6225807.2 486.85408 310.12662 374.41669 140.55647 7.2689455 5.2464556 122 413400 0 390.41415 -2385168.6 0 -2385168.6 6225807.2 486.87451 310.04121 374.32674 140.57909 7.2810179 5.2420393 123 413400 0 390.3828 -2385168.6 0 -2385168.6 6225807.2 486.89585 309.98222 374.27033 140.58242 7.2960931 5.2458048 124 413400 0 390.38601 -2385168.6 0 -2385168.6 6225807.2 486.93671 309.9536 374.26771 140.55998 7.3140069 5.2559388 125 413400 0 390.39084 -2385168.7 0 -2385168.7 6225807.2 486.98856 309.92442 374.25954 140.54903 7.3305766 5.2619348 126 413400 0 390.36426 -2385168.7 0 -2385168.7 6225807.2 487.01551 309.85754 374.21972 140.54345 7.3478114 5.2598599 127 413400 0 390.34726 -2385168.7 0 -2385168.7 6225807.2 487.07127 309.77541 374.19509 140.52534 7.3612466 5.2694454 128 413400 0 390.34733 -2385168.7 0 -2385168.7 6225807.2 487.07536 309.77237 374.19426 140.5256 7.3626515 5.2692548 129 413400 0 390.35151 -2385168.7 0 -2385168.7 6225807.2 487.07455 309.7803 374.19966 140.5269 7.3646838 5.269268 130 413400 0 390.35637 -2385168.7 0 -2385168.7 6225807.2 487.07864 309.78615 374.20433 140.52778 7.3648379 5.2694354 131 413400 0 390.35732 -2385168.7 0 -2385168.7 6225807.2 487.07634 309.78511 374.2105 140.52388 7.366128 5.2690206 132 413400 0 390.35824 -2385168.7 0 -2385168.7 6225807.2 487.09447 309.78016 374.20008 140.52973 7.3655402 5.2620435 133 413400 0 390.34272 -2385168.7 0 -2385168.7 6225807.2 487.10066 309.75623 374.17127 140.53762 7.3706084 5.2563145 134 413400 0 390.31835 -2385168.7 0 -2385168.7 6225807.2 487.11027 309.70672 374.13805 140.55245 7.3794845 5.2425814 135 413400 0 390.30819 -2385168.7 0 -2385168.7 6225807.2 487.12224 309.68878 374.11356 140.56397 7.3811352 5.2374047 136 413400 0 390.3034 -2385168.7 0 -2385168.7 6225807.2 487.13854 309.67973 374.09191 140.56962 7.384839 5.2316982 137 413400 0 390.30607 -2385168.7 0 -2385168.7 6225807.2 487.14694 309.67606 374.09519 140.57185 7.3878207 5.2285205 138 413400 0 390.2676 -2385168.7 0 -2385168.7 6225807.2 487.13774 309.62246 374.0426 140.59361 7.3954393 5.2112852 139 413400 0 390.24347 -2385168.7 0 -2385168.7 6225807.2 487.12832 309.59328 374.00883 140.60198 7.4050127 5.2058998 140 413400 0 390.23632 -2385168.7 0 -2385168.7 6225807.2 487.13533 309.59162 373.98199 140.61277 7.4018741 5.2046567 141 413400 0 390.22855 -2385168.7 0 -2385168.7 6225807.2 487.13359 309.58995 373.96212 140.61939 7.4065963 5.1987821 142 413400 0 390.18711 -2385168.8 0 -2385168.8 6225807.2 487.10587 309.55139 373.90406 140.62867 7.4226549 5.1829277 143 413400 0 390.12666 -2385168.8 0 -2385168.8 6225807.2 487.08902 309.49438 373.79659 140.64784 7.4322399 5.1750201 144 413400 0 390.03739 -2385168.8 0 -2385168.8 6225807.2 487.07737 309.40488 373.62992 140.68246 7.4618577 5.1513454 145 413400 0 390.01057 -2385168.8 0 -2385168.8 6225807.2 487.07994 309.37029 373.58147 140.6964 7.4707977 5.1504865 146 413400 0 390.00082 -2385168.8 0 -2385168.8 6225807.2 487.08219 309.35577 373.56451 140.70361 7.4724708 5.1450101 147 413400 0 389.97268 -2385168.9 0 -2385168.9 6225807.2 487.07533 309.31343 373.52926 140.70261 7.4811123 5.1381427 148 413400 0 389.95327 -2385168.9 0 -2385168.9 6225807.2 487.08954 309.26863 373.50165 140.7145 7.4918915 5.1240936 149 413400 0 389.94513 -2385168.9 0 -2385168.9 6225807.2 487.0914 309.25092 373.49307 140.728 7.4951278 5.1188889 150 413400 0 389.94248 -2385168.9 0 -2385168.9 6225807.2 487.10458 309.23885 373.484 140.7303 7.5021514 5.1134624 151 413400 0 389.93097 -2385168.9 0 -2385168.9 6225807.2 487.09914 309.22511 373.46866 140.72345 7.5017191 5.1163153 152 413400 0 389.92783 -2385168.9 0 -2385168.9 6225807.2 487.10419 309.21997 373.45931 140.72194 7.5013629 5.1145783 153 413400 0 389.92804 -2385168.9 0 -2385168.9 6225807.2 487.10558 309.2184 373.46012 140.72262 7.5031698 5.1139055 154 413400 0 389.91083 -2385168.9 0 -2385168.9 6225807.2 487.11216 309.19173 373.42861 140.71451 7.5102176 5.1029222 155 413400 0 389.89943 -2385168.9 0 -2385168.9 6225807.2 487.13793 309.16066 373.39968 140.70798 7.5126465 5.0907291 156 413400 0 389.88439 -2385168.9 0 -2385168.9 6225807.2 487.16384 309.1351 373.35423 140.70507 7.5195516 5.0692161 157 413400 0 389.81138 -2385168.9 0 -2385168.9 6225807.2 487.27846 308.99087 373.16481 140.70379 7.541458 4.9905651 158 413400 0 389.69981 -2385169 0 -2385169 6225807.2 487.48188 308.76399 372.85357 140.72614 7.5891366 4.8401821 159 413400 0 389.56945 -2385169 0 -2385169 6225807.2 487.72104 308.49472 372.4926 140.76752 7.6516996 4.633516 160 413400 0 389.47616 -2385169.1 0 -2385169.1 6225807.2 487.82363 308.33918 372.26567 140.78218 7.6915412 4.5191778 161 413400 0 389.3291 -2385169.1 0 -2385169.1 6225807.2 487.63955 308.25421 372.09355 140.75137 7.6992763 4.5279357 162 413400 0 389.1649 -2385169.2 0 -2385169.2 6225807.2 487.30295 308.21428 371.97746 140.70624 7.7158933 4.5445551 163 413400 0 388.99576 -2385169.2 0 -2385169.2 6225807.2 486.99058 308.16856 371.82814 140.68202 7.7177782 4.577684 164 413400 0 388.9259 -2385169.3 0 -2385169.3 6225807.2 486.9025 308.11691 371.75829 140.67546 7.720885 4.5839535 165 413400 0 388.90415 -2385169.3 0 -2385169.3 6225807.2 486.86234 308.11054 371.73958 140.66291 7.7151931 4.5944773 166 413400 0 388.88031 -2385169.3 0 -2385169.3 6225807.2 486.80664 308.11328 371.72101 140.64048 7.7095175 4.6095525 167 413400 0 388.84874 -2385169.3 0 -2385169.3 6225807.2 486.74083 308.11857 371.68683 140.6149 7.7077262 4.6367851 168 413400 0 388.83829 -2385169.3 0 -2385169.3 6225807.2 486.71326 308.12119 371.68042 140.60243 7.7092846 4.645307 169 413400 0 388.81398 -2385169.3 0 -2385169.3 6225807.2 486.66868 308.11616 371.65711 140.58291 7.7137093 4.6619975 170 413400 0 388.80339 -2385169.3 0 -2385169.3 6225807.2 486.63146 308.12482 371.6539 140.56484 7.7179209 4.6722859 171 413400 0 388.7883 -2385169.3 0 -2385169.3 6225807.2 486.59942 308.12854 371.63694 140.54727 7.7205597 4.6858347 172 413400 0 388.75589 -2385169.3 0 -2385169.3 6225807.2 486.51726 308.13781 371.61261 140.50325 7.7339047 4.7134064 173 413400 0 388.72798 -2385169.3 0 -2385169.3 6225807.2 486.44842 308.14913 371.58639 140.46451 7.735732 4.7469428 174 413400 0 388.72791 -2385169.3 0 -2385169.3 6225807.2 486.44836 308.14904 371.58632 140.46445 7.7357426 4.7469598 175 413400 0 388.7279 -2385169.3 0 -2385169.3 6225807.2 486.44835 308.14903 371.58631 140.46444 7.7357439 4.7469619 176 413400 0 388.72789 -2385169.3 0 -2385169.3 6225807.2 486.44835 308.14902 371.58631 140.46444 7.7357446 4.746963 177 413400 0 388.72789 -2385169.3 0 -2385169.3 6225807.2 486.44835 308.14902 371.58631 140.46444 7.7357446 4.746963 Loop time of 123.996 on 4 procs for 177 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 = -2385151.82462319 -2385169.3203857 -2385169.3203857 Force two-norm initial, final = 6.1233772 0.11080737 Force max component initial, final = 0.38232722 0.0010431605 Final line search alpha, max atom move = 9.5367432e-07 9.9483534e-10 Iterations, force evaluations = 177 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.5 | 117.18 | 117.87 | 5.2 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.9629 | 5.6427 | 6.3354 | 23.6 | 4.55 Output | 0.1754 | 0.17741 | 0.18257 | 0.7 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9948 | | | 0.80 Nlocal: 103350 ave 104208 max 102492 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 54165.2 ave 55005 max 53323 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: 1.44786e+07 ave 1.45967e+07 max 1.43605e+07 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 57914428 Ave neighs/atom = 140.09296 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 59 88 18 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 : 177 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) = 98.04 | 98.44 | 98.83 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 177 413400 0 388.72789 -2385169.3 0 -2385169.3 6225807.2 486.44835 308.14902 371.58631 140.46444 7.7357446 4.746963 178 413400 0 346.40321 -2385169.3 0 -2385169.3 6225900.5 442.44893 267.40591 329.3548 140.19875 6.2276252 3.9380539 179 413400 0 325.67113 -2385169.3 0 -2385169.3 6225946.2 420.81515 247.52576 308.67249 140.0539 5.5591653 3.5721809 180 413400 0 320.54734 -2385169.3 0 -2385169.3 6225957.5 415.45516 242.62424 303.56263 140.01366 5.4030903 3.4854763 181 413400 0 319.27007 -2385169.3 0 -2385169.3 6225960.3 414.11859 241.40292 302.28868 140.00395 5.3639509 3.4641737 182 413400 0 319.25011 -2385169.3 0 -2385169.3 6225960.3 414.0977 241.38385 302.26879 140.00379 5.3633469 3.4638415 183 413400 0 319.25011 -2385169.3 0 -2385169.3 6225960.3 414.0977 241.38385 302.26879 140.00379 5.3633469 3.4638415 Loop time of 16.1668 on 4 procs for 6 steps with 413400 atoms 95.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2385169.32038562 -2385169.33688409 -2385169.33688409 Force two-norm initial, final = 2692.7142 2234.5897 Force max component initial, final = 1890.2622 1609.1418 Final line search alpha, max atom move = 1.8520632e-15 2.9802322e-12 Iterations, force evaluations = 6 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.131 | 13.28 | 13.48 | 3.5 | 82.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.97491 | 1.1733 | 1.3228 | 11.6 | 7.26 Output | 0.0045455 | 0.0045958 | 0.0047115 | 0.1 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.709 | | | 10.57 Nlocal: 103350 ave 103870 max 102856 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 54130 ave 54750 max 53513 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: 1.4476e+07 ave 1.4547e+07 max 1.44086e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 57903872 Ave neighs/atom = 140.06742 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:01