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 (240.05896 359.8583 72.068605) with tilt (0 -0.41683724 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms reading velocities ... 413400 velocities read_data CPU = 1.550 seconds Changing box ... triclinic box = (0 0 0) to (240.05896 359.8583 72.068605) with tilt (0 -0.41683724 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_102190350384_005#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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 0 394.01814 -2385151.9 0 -2385151.9 6225805.7 460.19729 329.51352 392.3436 88.912001 0.25715828 0.27068049 1 413400 0 391.50634 -2385153.5 0 -2385153.5 6225805.7 458.38571 327.35917 388.77413 89.495235 0.28944306 0.27568191 2 413400 0 392.9957 -2385155.1 0 -2385155.1 6225805.7 459.63701 328.18349 391.16658 90.158641 0.048120676 0.29163582 3 413400 0 395.32703 -2385156.2 0 -2385156.2 6225805.7 462.25095 330.57664 393.1535 91.030867 -0.46196533 0.52979276 4 413400 0 401.67219 -2385157.5 0 -2385157.5 6225805.7 468.05186 336.27174 400.69298 92.546869 -1.9011228 1.0961838 5 413400 0 405.57147 -2385158.1 0 -2385158.1 6225805.7 472.67147 340.8822 403.16073 94.474305 -3.3440846 1.7781191 6 413400 0 402.9634 -2385158.6 0 -2385158.6 6225805.7 470.20775 338.63179 400.05065 94.778212 -3.3880476 1.7981064 7 413400 0 399.90403 -2385159 0 -2385159 6225805.7 466.21526 335.64493 397.85189 94.928202 -3.6194621 1.7321074 8 413400 0 396.78722 -2385159.4 0 -2385159.4 6225805.7 462.62494 333.08907 394.64766 95.371284 -3.8815136 1.6704061 9 413400 0 397.34599 -2385159.5 0 -2385159.5 6225805.7 463.10193 333.87326 395.06278 95.508354 -3.9877307 1.6216291 10 413400 0 398.3651 -2385159.6 0 -2385159.6 6225805.7 463.49334 335.12286 396.4791 95.600032 -4.2153858 1.4279382 11 413400 0 398.88402 -2385160.2 0 -2385160.2 6225805.7 462.65853 337.81796 396.17557 97.0263 -5.1569924 0.66841169 12 413400 0 398.81784 -2385160.6 0 -2385160.6 6225805.7 461.23177 339.54206 395.67969 98.462005 -6.0101643 0.10834705 13 413400 0 397.12405 -2385161.2 0 -2385161.2 6225805.7 458.69883 338.5409 394.13241 99.522967 -6.3566877 -0.073903751 14 413400 0 396.27933 -2385161.4 0 -2385161.4 6225805.7 457.72806 338.261 392.84892 100.16641 -6.3952661 -0.10502862 15 413400 0 395.8424 -2385161.6 0 -2385161.6 6225805.7 456.64772 338.66036 392.21912 101.07885 -6.4404603 -0.10022976 16 413400 0 396.35419 -2385161.8 0 -2385161.8 6225805.7 456.71523 339.6807 392.66663 101.65371 -6.3376374 -0.0062192415 17 413400 0 397.52557 -2385162.2 0 -2385162.2 6225805.7 457.37008 342.32469 392.88196 103.53942 -5.8115198 0.49404538 18 413400 0 399.04256 -2385162.5 0 -2385162.5 6225805.7 458.53833 344.73808 393.85126 105.36012 -5.1658883 1.3287165 19 413400 0 398.72979 -2385162.8 0 -2385162.8 6225805.7 458.17164 344.39486 393.62288 105.72103 -4.9385949 1.5832681 20 413400 0 397.56829 -2385163 0 -2385163 6225805.7 457.24706 343.2584 392.19942 106.44191 -4.4074596 2.1122549 21 413400 0 396.75332 -2385163.1 0 -2385163.1 6225805.7 456.55525 342.364 391.34072 106.92146 -3.8970426 2.5753423 22 413400 0 396.97951 -2385163.2 0 -2385163.2 6225805.7 456.73763 342.49653 391.70438 106.90918 -3.6828333 2.7192588 23 413400 0 397.26856 -2385163.4 0 -2385163.4 6225805.7 457.26407 342.6753 391.8663 107.09518 -3.1948316 3.0749846 24 413400 0 397.6656 -2385163.5 0 -2385163.5 6225805.7 457.99419 342.75086 392.25176 107.40483 -2.2414671 3.8207941 25 413400 0 397.37141 -2385163.7 0 -2385163.7 6225805.7 458.18534 341.81859 392.1103 107.96725 -1.3563921 4.6181217 26 413400 0 396.29571 -2385164.1 0 -2385164.1 6225805.7 458.14749 340.05326 390.68639 108.89524 -0.39311673 5.4496102 27 413400 0 394.95238 -2385164.4 0 -2385164.4 6225805.7 458.62123 337.42605 388.80988 110.55073 1.2902222 6.8637001 28 413400 0 394.46389 -2385164.7 0 -2385164.7 6225805.7 459.9161 336.00895 387.46663 112.42506 2.6462628 7.9755617 29 413400 0 395.85537 -2385165.2 0 -2385165.2 6225805.7 462.90716 336.69512 387.96384 114.38407 3.4777174 8.5758854 30 413400 0 396.58948 -2385165.3 0 -2385165.3 6225805.7 464.24012 337.11308 388.41525 115.28206 3.7155155 8.7241775 31 413400 0 396.31538 -2385165.5 0 -2385165.5 6225805.7 464.13428 336.60365 388.20822 115.36448 3.777654 8.6680444 32 413400 0 395.89221 -2385165.6 0 -2385165.6 6225805.7 464.17359 335.87372 387.62932 115.6133 3.8486612 8.578457 33 413400 0 395.97159 -2385165.7 0 -2385165.7 6225805.7 464.63467 335.66311 387.617 115.80079 3.894573 8.4855873 34 413400 0 396.07838 -2385165.8 0 -2385165.8 6225805.7 465.71371 334.98737 387.53405 116.34801 4.0167672 8.2356544 35 413400 0 396.24415 -2385165.9 0 -2385165.9 6225805.7 467.16844 334.29212 387.2719 117.23476 4.1483872 7.974103 36 413400 0 396.28489 -2385166 0 -2385166 6225805.7 468.22433 333.68067 386.94965 117.91598 4.2929057 7.8780137 37 413400 0 396.96645 -2385166.3 0 -2385166.3 6225805.7 472.90079 331.55773 386.44084 120.84034 4.8860607 7.549651 38 413400 0 398.51625 -2385166.6 0 -2385166.6 6225805.7 478.30811 330.49921 386.74143 124.2292 5.4511141 7.2432737 39 413400 0 399.99308 -2385166.8 0 -2385166.8 6225805.7 483.06156 329.742 387.17568 127.7725 5.7570806 6.9500386 40 413400 0 399.96942 -2385166.9 0 -2385166.9 6225805.7 483.41978 329.4548 387.03369 128.12163 5.7589265 6.9064923 41 413400 0 399.46881 -2385167 0 -2385167 6225805.7 483.12254 328.83518 386.4487 128.10492 5.7767307 6.8662439 42 413400 0 399.30785 -2385167.1 0 -2385167.1 6225805.7 483.07889 328.53832 386.30634 128.09817 5.7775278 6.8526434 43 413400 0 399.41126 -2385167.1 0 -2385167.1 6225805.7 483.22853 328.5641 386.44116 128.05741 5.77631 6.86519 44 413400 0 399.39186 -2385167.1 0 -2385167.1 6225805.7 483.31987 328.44119 386.41452 128.05148 5.7777484 6.8857291 45 413400 0 399.31711 -2385167.2 0 -2385167.2 6225805.7 483.50836 328.19021 386.25275 128.10851 5.7847852 6.935885 46 413400 0 399.26654 -2385167.2 0 -2385167.2 6225805.7 483.85279 327.85924 386.0876 128.2312 5.8430166 7.0227657 47 413400 0 399.26059 -2385167.2 0 -2385167.2 6225805.7 483.86909 327.81095 386.10173 128.24816 5.8571764 7.0334952 48 413400 0 399.23803 -2385167.3 0 -2385167.3 6225805.7 483.88049 327.74992 386.08369 128.32784 5.884802 7.0535017 49 413400 0 399.23456 -2385167.3 0 -2385167.3 6225805.7 483.94322 327.68162 386.07885 128.46557 5.924094 7.0792045 50 413400 0 399.23864 -2385167.3 0 -2385167.3 6225805.7 484.08523 327.59 386.04068 128.69547 5.9622314 7.0995397 51 413400 0 399.26388 -2385167.3 0 -2385167.3 6225805.7 484.20278 327.56212 386.02674 128.78491 5.969028 7.1023979 52 413400 0 399.29623 -2385167.3 0 -2385167.3 6225805.7 484.31557 327.5372 386.03593 128.85081 5.9804693 7.1021574 53 413400 0 399.34027 -2385167.4 0 -2385167.4 6225805.7 484.50099 327.49352 386.0263 128.9794 5.9950412 7.1019658 54 413400 0 399.44717 -2385167.4 0 -2385167.4 6225805.7 484.92575 327.39329 386.02246 129.33845 5.9936012 7.0589929 55 413400 0 399.5684 -2385167.4 0 -2385167.4 6225805.7 485.47145 327.25454 385.9792 129.8659 5.9991798 6.9906777 56 413400 0 399.81203 -2385167.5 0 -2385167.5 6225805.7 486.62399 326.84511 385.96697 130.97054 6.1272222 6.8899362 57 413400 0 399.9357 -2385167.6 0 -2385167.6 6225805.7 487.23106 326.5579 386.01814 131.59377 6.2354097 6.8656457 58 413400 0 399.87888 -2385167.7 0 -2385167.7 6225805.7 487.39704 326.36889 385.8707 131.86017 6.2638082 6.847104 59 413400 0 399.89931 -2385167.7 0 -2385167.7 6225805.7 487.60269 326.27603 385.81922 132.07972 6.2832824 6.8378053 60 413400 0 400.09248 -2385167.7 0 -2385167.7 6225805.7 488.07903 326.24132 385.95709 132.47184 6.3109974 6.8358375 61 413400 0 400.24467 -2385167.7 0 -2385167.7 6225805.7 488.49341 326.2135 386.02709 132.84711 6.3512414 6.8368562 62 413400 0 400.16682 -2385167.8 0 -2385167.8 6225805.7 488.65798 326.0316 385.81086 133.10841 6.4094372 6.8023535 63 413400 0 400.22401 -2385167.8 0 -2385167.8 6225805.7 488.89363 325.95476 385.82364 133.33332 6.4350254 6.7700565 64 413400 0 400.33387 -2385167.8 0 -2385167.8 6225805.7 489.0296 325.9974 385.97461 133.39053 6.4412866 6.7486363 65 413400 0 400.34429 -2385167.8 0 -2385167.8 6225805.7 489.1695 325.92936 385.93403 133.49883 6.4428541 6.6980374 66 413400 0 400.33376 -2385167.8 0 -2385167.8 6225805.7 489.26621 325.854 385.88106 133.59274 6.4486664 6.6534724 67 413400 0 400.35564 -2385167.9 0 -2385167.9 6225805.7 489.35748 325.81611 385.89333 133.68439 6.4691457 6.6282814 68 413400 0 400.39812 -2385167.9 0 -2385167.9 6225805.7 489.559 325.75459 385.88075 133.8854 6.5046396 6.5800352 69 413400 0 400.46387 -2385167.9 0 -2385167.9 6225805.7 489.83864 325.68477 385.86821 134.11943 6.5345609 6.5308728 70 413400 0 400.59555 -2385167.9 0 -2385167.9 6225805.7 490.38876 325.498 385.89989 134.60409 6.5958704 6.4569262 71 413400 0 400.62816 -2385168 0 -2385168 6225805.7 490.66588 325.36897 385.84964 134.89195 6.6325394 6.4211813 72 413400 0 400.59582 -2385168 0 -2385168 6225805.7 490.66938 325.3395 385.77858 134.9195 6.6337204 6.4224653 73 413400 0 400.63082 -2385168 0 -2385168 6225805.7 490.71782 325.34646 385.82819 134.95434 6.6420902 6.4251318 74 413400 0 400.65802 -2385168 0 -2385168 6225805.7 490.79819 325.32515 385.85073 135.03138 6.6545954 6.4325552 75 413400 0 400.69137 -2385168 0 -2385168 6225805.7 490.94008 325.27959 385.85444 135.17647 6.6761911 6.4432651 76 413400 0 400.67808 -2385168 0 -2385168 6225805.7 490.99181 325.22534 385.81709 135.24167 6.684848 6.4425236 77 413400 0 400.66121 -2385168 0 -2385168 6225805.7 491.09248 325.14074 385.75041 135.35503 6.6989803 6.4399213 78 413400 0 400.66713 -2385168 0 -2385168 6225805.7 491.12436 325.12885 385.74817 135.37833 6.6976073 6.434219 79 413400 0 400.69773 -2385168 0 -2385168 6225805.7 491.17658 325.13109 385.7855 135.40795 6.7019434 6.4211899 80 413400 0 400.71273 -2385168 0 -2385168 6225805.7 491.22539 325.11789 385.79491 135.44984 6.7091561 6.4053613 81 413400 0 400.66324 -2385168 0 -2385168 6225805.7 491.24324 325.04604 385.70044 135.50332 6.7126077 6.3966477 82 413400 0 400.6493 -2385168.1 0 -2385168.1 6225805.7 491.29145 324.99707 385.65937 135.55897 6.714394 6.3803395 83 413400 0 400.69564 -2385168.1 0 -2385168.1 6225805.7 491.35253 325.01699 385.71738 135.59102 6.718925 6.3704178 84 413400 0 400.71597 -2385168.1 0 -2385168.1 6225805.7 491.39093 325.01368 385.74331 135.62422 6.7253211 6.3688522 85 413400 0 400.74642 -2385168.1 0 -2385168.1 6225805.7 491.48348 324.99082 385.76494 135.71659 6.7376613 6.3605736 86 413400 0 400.7227 -2385168.1 0 -2385168.1 6225805.7 491.58833 324.90526 385.67451 135.85526 6.7511498 6.3503672 87 413400 0 400.70445 -2385168.1 0 -2385168.1 6225805.7 491.82938 324.71745 385.56651 136.14801 6.7921093 6.321205 88 413400 0 400.75378 -2385168.1 0 -2385168.1 6225805.7 491.95468 324.68534 385.62132 136.24502 6.8052466 6.3087287 89 413400 0 400.79036 -2385168.2 0 -2385168.2 6225805.7 492.05891 324.66641 385.64578 136.34002 6.8167285 6.2951607 90 413400 0 400.82113 -2385168.2 0 -2385168.2 6225805.7 492.15494 324.64481 385.66365 136.4249 6.8266938 6.2813796 91 413400 0 400.80195 -2385168.2 0 -2385168.2 6225805.7 492.17906 324.60553 385.62125 136.46256 6.8349648 6.2714254 92 413400 0 400.77216 -2385168.2 0 -2385168.2 6225805.7 492.20424 324.55445 385.55778 136.50681 6.8416425 6.2632511 93 413400 0 400.78506 -2385168.2 0 -2385168.2 6225805.7 492.29414 324.50882 385.55223 136.58525 6.8537721 6.2411953 94 413400 0 400.88619 -2385168.2 0 -2385168.2 6225805.7 492.66796 324.39105 385.59958 136.89218 6.8932758 6.1795973 95 413400 0 401.26818 -2385168.3 0 -2385168.3 6225805.7 494.5574 323.68757 385.55957 138.5624 7.1866802 5.9082817 96 413400 0 401.4004 -2385168.5 0 -2385168.5 6225805.7 496.07585 322.88309 385.24227 140.2045 7.4645291 5.6480267 97 413400 0 401.46991 -2385168.6 0 -2385168.6 6225805.7 497.17095 322.23165 385.00712 141.44064 7.6540315 5.4601697 98 413400 0 401.51442 -2385168.7 0 -2385168.7 6225805.7 497.38191 322.10242 385.05894 141.67686 7.6692285 5.4462247 99 413400 0 401.51465 -2385168.7 0 -2385168.7 6225805.7 497.43134 322.06213 385.05049 141.7198 7.6623177 5.4623206 100 413400 0 401.49155 -2385168.7 0 -2385168.7 6225805.7 497.43841 322.02859 385.00766 141.73242 7.6425856 5.4938215 101 413400 0 401.46792 -2385168.7 0 -2385168.7 6225805.7 497.42518 322.00098 384.97759 141.73828 7.6246247 5.530977 102 413400 0 401.45203 -2385168.7 0 -2385168.7 6225805.7 497.40187 321.98272 384.97152 141.7346 7.617059 5.544078 103 413400 0 401.44763 -2385168.7 0 -2385168.7 6225805.7 497.39582 321.97889 384.96819 141.73395 7.6152106 5.5444685 104 413400 0 401.42402 -2385168.7 0 -2385168.7 6225805.7 497.36343 321.9618 384.94685 141.71656 7.6039126 5.5407388 105 413400 0 401.40997 -2385168.7 0 -2385168.7 6225805.7 497.3411 321.95403 384.93479 141.69154 7.5963626 5.5419833 106 413400 0 401.34705 -2385168.7 0 -2385168.7 6225805.7 497.23392 321.92239 384.88484 141.55103 7.5501749 5.544217 107 413400 0 401.22847 -2385168.7 0 -2385168.7 6225805.7 497.0368 321.85828 384.79033 141.325 7.4692726 5.5395118 108 413400 0 401.07503 -2385168.8 0 -2385168.8 6225805.7 496.81629 321.74398 384.66483 141.17652 7.4174177 5.5434901 109 413400 0 400.88428 -2385168.8 0 -2385168.8 6225805.7 496.55743 321.6012 384.49419 141.03061 7.3794902 5.5478293 110 413400 0 400.87931 -2385168.8 0 -2385168.8 6225805.7 496.55928 321.60242 384.47624 141.0245 7.3815036 5.5521923 111 413400 0 400.87321 -2385168.8 0 -2385168.8 6225805.7 496.55933 321.60063 384.45968 141.02237 7.3951989 5.5600157 112 413400 0 400.862 -2385168.8 0 -2385168.8 6225805.7 496.54359 321.58783 384.45459 141.02083 7.4080259 5.561533 113 413400 0 400.84492 -2385168.8 0 -2385168.8 6225805.7 496.52659 321.57202 384.43615 141.02417 7.4202641 5.5615955 114 413400 0 400.82058 -2385168.8 0 -2385168.8 6225805.7 496.50121 321.55457 384.40595 141.03557 7.4593351 5.5627545 115 413400 0 400.81894 -2385168.8 0 -2385168.8 6225805.7 496.49515 321.55925 384.40242 141.03923 7.4884997 5.5621441 116 413400 0 400.83102 -2385168.8 0 -2385168.8 6225805.7 496.50029 321.57247 384.4203 141.03778 7.4946944 5.5588764 117 413400 0 400.83541 -2385168.8 0 -2385168.8 6225805.7 496.49443 321.58071 384.43109 141.03162 7.5188516 5.5518042 118 413400 0 400.79157 -2385168.8 0 -2385168.8 6225805.7 496.42428 321.54689 384.40356 141.03374 7.5484379 5.5438844 119 413400 0 400.74368 -2385168.8 0 -2385168.8 6225805.7 496.3592 321.51022 384.36161 141.02518 7.5617115 5.5415829 120 413400 0 400.6415 -2385168.8 0 -2385168.8 6225805.7 496.23549 321.43872 384.25028 141.00033 7.6105925 5.5368889 121 413400 0 400.57847 -2385168.9 0 -2385168.9 6225805.7 496.12444 321.40829 384.20267 140.951 7.6574115 5.5473051 122 413400 0 400.51454 -2385168.9 0 -2385168.9 6225805.7 495.95198 321.37913 384.21251 140.82326 7.7108327 5.5642148 123 413400 0 400.41024 -2385168.9 0 -2385168.9 6225805.7 495.80212 321.31308 384.11552 140.75481 7.7456493 5.5612893 124 413400 0 400.30415 -2385168.9 0 -2385168.9 6225805.7 495.67597 321.23141 384.00505 140.72942 7.7477046 5.5468088 125 413400 0 400.28466 -2385168.9 0 -2385168.9 6225805.7 495.65885 321.20803 383.98709 140.72123 7.7364419 5.5332759 126 413400 0 400.24962 -2385169 0 -2385169 6225805.7 495.62746 321.17079 383.9506 140.69153 7.7140813 5.5081372 127 413400 0 400.20435 -2385169 0 -2385169 6225805.7 495.58947 321.125 383.89858 140.63352 7.6672336 5.4672306 128 413400 0 400.20022 -2385169 0 -2385169 6225805.7 495.58469 321.12026 383.89569 140.62363 7.6628781 5.4613528 129 413400 0 400.19683 -2385169 0 -2385169 6225805.7 495.58108 321.11697 383.89243 140.61988 7.6575564 5.4658856 130 413400 0 400.19044 -2385169 0 -2385169 6225805.7 495.57411 321.11183 383.88538 140.60457 7.6467507 5.4711559 131 413400 0 400.17414 -2385169 0 -2385169 6225805.7 495.56122 321.09757 383.86363 140.5862 7.6345638 5.4746405 132 413400 0 400.17358 -2385169 0 -2385169 6225805.7 495.56077 321.09719 383.86279 140.58543 7.6339492 5.4747298 133 413400 0 400.17136 -2385169 0 -2385169 6225805.7 495.55797 321.09415 383.86196 140.58151 7.6302727 5.4751089 134 413400 0 400.14013 -2385169 0 -2385169 6225805.7 495.53223 321.0629 383.82526 140.53274 7.5925135 5.4682968 135 413400 0 400.07776 -2385169 0 -2385169 6225805.7 495.48554 321.01504 383.73271 140.43048 7.5092216 5.4612424 136 413400 0 400.01662 -2385169 0 -2385169 6225805.7 495.43103 320.96586 383.65297 140.30762 7.4184853 5.4580162 137 413400 0 399.95828 -2385169 0 -2385169 6225805.7 495.36494 320.92008 383.58981 140.18442 7.3283565 5.456408 138 413400 0 399.94718 -2385169 0 -2385169 6225805.7 495.34792 320.90979 383.58382 140.18885 7.324539 5.4588227 139 413400 0 399.90639 -2385169 0 -2385169 6225805.7 495.31059 320.87559 383.53299 140.21058 7.3435123 5.4577918 140 413400 0 399.88181 -2385169 0 -2385169 6225805.7 495.28475 320.86027 383.50041 140.23882 7.3676339 5.4605437 141 413400 0 399.90732 -2385169 0 -2385169 6225805.7 495.29863 320.8824 383.54092 140.26234 7.3945072 5.461849 142 413400 0 399.91615 -2385169 0 -2385169 6225805.7 495.30607 320.88969 383.5527 140.27617 7.4067654 5.4651922 143 413400 0 399.91587 -2385169 0 -2385169 6225805.7 495.30582 320.88944 383.55237 140.27625 7.4068674 5.4652003 144 413400 0 399.91581 -2385169 0 -2385169 6225805.7 495.30576 320.88938 383.55229 140.27627 7.4068927 5.4652023 145 413400 0 399.91553 -2385169 0 -2385169 6225805.7 495.30551 320.88913 383.55197 140.27635 7.4069937 5.4652103 146 413400 0 399.91552 -2385169 0 -2385169 6225805.7 495.30549 320.88912 383.55195 140.27636 7.4069999 5.4652108 147 413400 0 399.91551 -2385169 0 -2385169 6225805.7 495.30549 320.88911 383.55194 140.27636 7.4070015 5.4652109 148 413400 0 399.91551 -2385169 0 -2385169 6225805.7 495.30549 320.88911 383.55194 140.27636 7.4070019 5.4652109 149 413400 0 399.91551 -2385169 0 -2385169 6225805.7 495.30549 320.88911 383.55194 140.27636 7.4070019 5.4652109 Loop time of 113.7 on 4 procs for 149 steps with 413400 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 = -2385151.9378946 -2385169.01687701 -2385169.01687701 Force two-norm initial, final = 6.1222876 0.16737632 Force max component initial, final = 0.38232471 0.0024202485 Final line search alpha, max atom move = 2.3841858e-07 5.770322e-10 Iterations, force evaluations = 149 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.51 | 106.15 | 106.83 | 5.7 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.9348 | 6.6162 | 7.2585 | 22.8 | 5.82 Output | 0.15203 | 0.15342 | 0.15728 | 0.6 | 0.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.781 | | | 0.69 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 : 149 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) = 98.07 | 98.53 | 98.84 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 149 413400 0 399.91551 -2385169 0 -2385169 6225805.7 495.30549 320.88911 383.55194 140.27636 7.4070019 5.4652109 150 413400 0 356.10977 -2385169 0 -2385169 6225900 450.00632 278.6324 339.69059 140.0948 5.9719963 4.6176357 151 413400 0 334.63524 -2385169 0 -2385169 6225946.2 427.71704 257.99224 318.19646 139.98867 5.333302 4.232199 152 413400 0 334.55224 -2385169 0 -2385169 6225946.4 427.6307 257.91262 318.11341 139.9882 5.3309391 4.2307546 153 413400 0 334.51074 -2385169 0 -2385169 6225946.5 427.58754 257.87281 318.07188 139.98796 5.3297579 4.2300325 154 413400 0 334.51058 -2385169 0 -2385169 6225946.5 427.58737 257.87265 318.07172 139.98796 5.3297532 4.2300296 155 413400 0 334.51058 -2385169 0 -2385169 6225946.5 427.58737 257.87265 318.07172 139.98796 5.3297532 4.2300296 Loop time of 19.2419 on 4 procs for 6 steps with 413400 atoms 96.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2385169.01687692 -2385169.03315944 -2385169.03315944 Force two-norm initial, final = 2763.7753 2331.9488 Force max component initial, final = 1924.6792 1661.5592 Final line search alpha, max atom move = 1.7936359e-15 2.9802322e-12 Iterations, force evaluations = 6 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.22 | 16.291 | 16.379 | 1.5 | 84.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70751 | 0.79315 | 0.86123 | 6.8 | 4.12 Output | 0.0046945 | 0.004749 | 0.0049018 | 0.1 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.153 | | | 11.19 Nlocal: 103350 ave 103870 max 102830 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 54132.5 ave 54736 max 53554 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.4476e+07 ave 1.45471e+07 max 1.44049e+07 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 57903924 Ave neighs/atom = 140.06755 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:20