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 (182.32095 271.40346 55.398395) with tilt (0 -0.42160329 0) 1 by 2 by 1 MPI processor grid reading atoms ... 182400 atoms reading velocities ... 182400 velocities read_data CPU = 0.619 seconds Changing box ... triclinic box = (0 0 0) to (182.32095 271.40346 55.398395) with tilt (0 -0.42160329 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_793141037706_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 46 68 14 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) = 87.73 | 87.73 | 87.73 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 182400 0 397.50337 -1052300.2 0 -1052300.2 2741253.1 620.3535 330.05538 242.10122 222.91193 1.0685846 9.229163 1 182400 0 384.28111 -1052304.4 0 -1052304.4 2741253.1 617.69169 317.51409 217.63753 237.78921 2.3141426 9.3783169 2 182400 0 382.29979 -1052305.6 0 -1052305.6 2741253.1 614.39576 317.96281 214.54079 236.4903 2.9554688 9.6651864 3 182400 0 381.07255 -1052306.2 0 -1052306.2 2741253.1 610.89522 316.22549 216.09694 233.06411 2.9662383 10.199271 4 182400 0 379.24539 -1052306.9 0 -1052306.9 2741253.1 608.29003 313.84621 215.59993 229.26545 3.1232122 10.771382 5 182400 0 376.11999 -1052307.6 0 -1052307.6 2741253.1 604.12009 310.37056 213.86931 225.53149 2.82488 11.732454 6 182400 0 375.30372 -1052307.9 0 -1052307.9 2741253.1 603.67447 309.56015 212.67654 226.74308 2.8339081 11.611544 7 182400 0 375.03703 -1052308 0 -1052308 2741253.1 603.75946 308.66202 212.6896 227.1019 2.9055284 11.44199 8 182400 0 373.99296 -1052308.2 0 -1052308.2 2741253.1 602.36545 306.88651 212.7269 227.33971 2.9488725 11.700712 9 182400 0 372.7107 -1052308.5 0 -1052308.5 2741253.1 599.45349 304.64881 214.02979 225.18222 3.2696357 11.891862 10 182400 0 370.8049 -1052308.7 0 -1052308.7 2741253.1 597.22918 301.90769 213.27783 224.33233 3.2693002 12.251873 11 182400 0 370.20688 -1052308.8 0 -1052308.8 2741253.1 597.32945 301.6384 211.65278 225.12815 3.1983768 12.265111 12 182400 0 369.76469 -1052308.9 0 -1052308.9 2741253.1 596.99766 302.0426 210.2538 224.55497 3.3211653 11.993507 13 182400 0 369.15222 -1052309 0 -1052309 2741253.1 596.50472 301.93044 209.02149 224.41226 3.261836 11.974605 14 182400 0 368.93542 -1052309 0 -1052309 2741253.1 596.11177 301.50695 209.18756 224.51201 3.1732385 12.077261 15 182400 0 368.9321 -1052309.1 0 -1052309.1 2741253.1 595.56358 301.16974 210.06298 224.11886 3.2420721 12.06192 16 182400 0 368.55728 -1052309.1 0 -1052309.1 2741253.1 594.76583 300.201 210.70501 224.30744 3.178538 12.195612 17 182400 0 367.76326 -1052309.2 0 -1052309.2 2741253.1 594.60876 299.81343 208.86759 225.47813 3.2228026 12.058699 18 182400 0 367.23858 -1052309.4 0 -1052309.4 2741253.1 593.93676 299.56914 208.20985 225.06525 3.2512134 11.903496 19 182400 0 366.3258 -1052309.4 0 -1052309.4 2741253.1 592.46964 298.65006 207.85769 224.12521 3.0926335 12.107877 20 182400 0 366.01105 -1052309.5 0 -1052309.5 2741253.1 591.90621 298.42474 207.70222 223.64082 3.151625 12.126646 21 182400 0 365.74327 -1052309.5 0 -1052309.5 2741253.1 592.10577 298.21725 206.90679 224.19223 3.2294578 12.044162 22 182400 0 365.57309 -1052309.5 0 -1052309.5 2741253.1 591.98205 297.97321 206.76401 224.26852 3.2025503 12.08185 23 182400 0 365.42134 -1052309.6 0 -1052309.6 2741253.1 591.41723 297.68474 207.16206 223.76639 3.2659513 12.102514 24 182400 0 365.10721 -1052309.6 0 -1052309.6 2741253.1 591.09659 297.20004 207.025 223.79729 3.212394 12.183713 25 182400 0 364.48974 -1052309.7 0 -1052309.7 2741253.1 590.53293 296.32991 206.60638 223.66866 3.2976956 12.214216 26 182400 0 363.22284 -1052309.7 0 -1052309.7 2741253.1 589.44815 294.8671 205.35327 223.70633 3.3139341 12.347909 27 182400 0 361.78703 -1052309.9 0 -1052309.9 2741253.1 587.56469 293.37992 204.41647 222.81338 3.4195133 12.365409 28 182400 0 361.03063 -1052309.9 0 -1052309.9 2741253.1 586.56572 292.61769 203.90847 222.22635 3.4774106 12.425609 29 182400 0 360.47294 -1052310 0 -1052310 2741253.1 586.27783 292.29345 202.84754 222.65103 3.385587 12.413855 30 182400 0 360.10982 -1052310 0 -1052310 2741253.1 585.95517 292.34265 202.03163 222.79742 3.3821786 12.285876 31 182400 0 359.57464 -1052310 0 -1052310 2741253.1 585.14587 292.13789 201.44017 222.67393 3.3218534 12.284116 32 182400 0 359.34206 -1052310.1 0 -1052310.1 2741253.1 584.7704 291.91368 201.3421 222.65448 3.3128672 12.267493 33 182400 0 359.43576 -1052310.1 0 -1052310.1 2741253.1 584.94454 291.80206 201.56069 222.76691 3.3386882 12.23923 34 182400 0 359.41951 -1052310.1 0 -1052310.1 2741253.1 584.99763 291.63863 201.62227 222.96943 3.3008077 12.280981 35 182400 0 359.4476 -1052310.1 0 -1052310.1 2741253.1 584.83964 291.67075 201.8324 222.77766 3.3223864 12.288503 36 182400 0 359.45667 -1052310.1 0 -1052310.1 2741253.1 584.90633 291.60064 201.86304 222.75709 3.3121553 12.304445 37 182400 0 359.31356 -1052310.1 0 -1052310.1 2741253.1 584.95444 291.38554 201.6007 222.94895 3.3062237 12.324845 38 182400 0 359.29327 -1052310.1 0 -1052310.1 2741253.1 584.80445 291.37887 201.69649 222.76151 3.3513323 12.309698 39 182400 0 359.07692 -1052310.2 0 -1052310.2 2741253.1 584.56003 291.15134 201.5194 222.60763 3.3599506 12.356867 40 182400 0 358.87268 -1052310.2 0 -1052310.2 2741253.1 584.7474 290.85298 201.01768 222.80395 3.4052908 12.345027 41 182400 0 358.86849 -1052310.2 0 -1052310.2 2741253.1 584.80054 290.8149 200.99003 222.87597 3.4273549 12.302348 42 182400 0 358.83251 -1052310.2 0 -1052310.2 2741253.1 584.79678 290.76179 200.93896 223.05325 3.3591344 12.337189 43 182400 0 358.94056 -1052310.3 0 -1052310.3 2741253.1 584.78139 290.85372 201.18658 223.05552 3.3575041 12.300986 44 182400 0 358.93576 -1052310.3 0 -1052310.3 2741253.1 584.78203 290.83471 201.19055 223.17676 3.3096636 12.311019 45 182400 0 358.92983 -1052310.3 0 -1052310.3 2741253.1 584.74914 290.89596 201.1444 223.1926 3.3382013 12.259254 46 182400 0 358.84983 -1052310.3 0 -1052310.3 2741253.1 584.76556 290.92761 200.85633 223.43493 3.3054337 12.227808 47 182400 0 358.83007 -1052310.3 0 -1052310.3 2741253.1 584.65437 291.02904 200.80681 223.4258 3.2963324 12.18382 48 182400 0 358.67805 -1052310.3 0 -1052310.3 2741253.1 584.39267 290.93791 200.70358 223.43383 3.218907 12.213966 49 182400 0 358.50308 -1052310.3 0 -1052310.3 2741253.1 584.10285 290.79756 200.60882 223.37771 3.2131526 12.19521 50 182400 0 358.29946 -1052310.3 0 -1052310.3 2741253.1 584.07709 290.5534 200.26789 223.41702 3.3123074 12.176005 51 182400 0 357.89915 -1052310.3 0 -1052310.3 2741253.1 583.80842 290.054 199.83505 223.35815 3.4084527 12.200254 52 182400 0 357.59965 -1052310.4 0 -1052310.4 2741253.1 583.37324 289.57406 199.85165 222.96247 3.3784902 12.265334 53 182400 0 357.37756 -1052310.4 0 -1052310.4 2741253.1 583.14422 289.2733 199.71516 222.8938 3.30266 12.35825 54 182400 0 357.34894 -1052310.4 0 -1052310.4 2741253.1 583.08574 289.27887 199.68221 222.87452 3.3267123 12.351117 55 182400 0 357.35063 -1052310.4 0 -1052310.4 2741253.1 583.12663 289.30447 199.6208 222.94486 3.3361829 12.322066 56 182400 0 357.32874 -1052310.4 0 -1052310.4 2741253.1 583.09532 289.30996 199.58093 222.98982 3.3467203 12.311713 57 182400 0 357.38665 -1052310.4 0 -1052310.4 2741253.1 583.07627 289.41588 199.66779 222.95571 3.3077907 12.293072 58 182400 0 357.39249 -1052310.4 0 -1052310.4 2741253.1 583.05864 289.50901 199.60982 223.06974 3.2491953 12.272042 59 182400 0 357.33485 -1052310.4 0 -1052310.4 2741253.1 583.03614 289.47176 199.49666 223.1605 3.2591862 12.26303 60 182400 0 357.29983 -1052310.4 0 -1052310.4 2741253.1 583.04434 289.43985 199.41529 223.18683 3.3126115 12.235369 61 182400 0 357.26482 -1052310.4 0 -1052310.4 2741253.1 583.09445 289.34588 199.35414 223.1991 3.2849099 12.270243 62 182400 0 357.19314 -1052310.4 0 -1052310.4 2741253.1 583.03761 289.1859 199.35589 223.10056 3.3249567 12.298145 63 182400 0 357.1741 -1052310.4 0 -1052310.4 2741253.1 582.98386 289.16362 199.37481 223.07126 3.3315508 12.295616 64 182400 0 357.15455 -1052310.4 0 -1052310.4 2741253.1 582.96113 289.13053 199.37198 223.06381 3.3051005 12.311702 65 182400 0 357.12369 -1052310.4 0 -1052310.4 2741253.1 582.90018 289.11832 199.35257 223.0445 3.3279965 12.300776 66 182400 0 357.06064 -1052310.4 0 -1052310.4 2741253.1 582.85915 289.08432 199.23844 223.04207 3.310101 12.297681 67 182400 0 356.95273 -1052310.4 0 -1052310.4 2741253.1 582.81043 289.02397 199.02379 223.1311 3.3067238 12.277645 68 182400 0 356.74037 -1052310.5 0 -1052310.5 2741253.1 582.5694 288.91454 198.73718 223.16085 3.3357832 12.20386 69 182400 0 356.37051 -1052310.5 0 -1052310.5 2741253.1 582.24077 288.66092 198.20984 223.25216 3.3071487 12.14108 70 182400 0 356.18219 -1052310.5 0 -1052310.5 2741253.1 582.15844 288.43978 197.94835 223.34056 3.2363976 12.17927 71 182400 0 356.10102 -1052310.5 0 -1052310.5 2741253.1 582.18191 288.19485 197.9263 223.3881 3.2319689 12.241451 72 182400 0 356.05842 -1052310.5 0 -1052310.5 2741253.1 582.0702 288.08046 198.0246 223.29322 3.3033061 12.238104 73 182400 0 356.02763 -1052310.5 0 -1052310.5 2741253.1 581.99395 288.05331 198.03561 223.25305 3.3073139 12.239172 74 182400 0 355.98805 -1052310.5 0 -1052310.5 2741253.1 582.00139 287.97734 197.9854 223.2329 3.2675009 12.281692 75 182400 0 355.93754 -1052310.6 0 -1052310.6 2741253.1 581.96278 287.90367 197.94618 223.15909 3.2617448 12.310991 76 182400 0 355.90975 -1052310.6 0 -1052310.6 2741253.1 581.89087 287.89293 197.94547 223.11734 3.3078486 12.288344 77 182400 0 355.88483 -1052310.6 0 -1052310.6 2741253.1 581.88449 287.85674 197.91327 223.13466 3.316282 12.288 78 182400 0 355.87591 -1052310.6 0 -1052310.6 2741253.1 581.8975 287.82942 197.90081 223.15275 3.3062871 12.296217 79 182400 0 355.81697 -1052310.6 0 -1052310.6 2741253.1 581.75924 287.725 197.96668 223.10181 3.3250421 12.295933 80 182400 0 355.71683 -1052310.6 0 -1052310.6 2741253.1 581.59281 287.56489 197.99279 223.05101 3.3214232 12.317922 81 182400 0 355.62415 -1052310.6 0 -1052310.6 2741253.1 581.55503 287.46285 197.85458 223.07288 3.2914419 12.345352 82 182400 0 355.57086 -1052310.6 0 -1052310.6 2741253.1 581.52367 287.45291 197.736 223.06279 3.3133532 12.328013 83 182400 0 355.5395 -1052310.6 0 -1052310.6 2741253.1 581.50654 287.4638 197.64816 223.05768 3.3274877 12.311715 84 182400 0 355.51943 -1052310.6 0 -1052310.6 2741253.1 581.52361 287.46438 197.57029 223.07946 3.3029492 12.318814 85 182400 0 355.47448 -1052310.6 0 -1052310.6 2741253.1 581.45983 287.48995 197.47366 223.05275 3.332904 12.283236 86 182400 0 355.35126 -1052310.6 0 -1052310.6 2741253.1 581.34614 287.43265 197.27498 223.0536 3.3068891 12.284309 87 182400 0 355.29314 -1052310.6 0 -1052310.6 2741253.1 581.28612 287.31846 197.27485 223.05049 3.2970035 12.3023 88 182400 0 355.24298 -1052310.6 0 -1052310.6 2741253.1 581.21023 287.23671 197.282 223.05881 3.3248359 12.292848 89 182400 0 355.24281 -1052310.6 0 -1052310.6 2741253.1 581.19298 287.23113 197.30432 223.05576 3.3333692 12.282502 90 182400 0 355.24247 -1052310.6 0 -1052310.6 2741253.1 581.21632 287.20106 197.31003 223.05315 3.3080482 12.301546 91 182400 0 355.21226 -1052310.6 0 -1052310.6 2741253.1 581.20335 287.15425 197.27917 223.04684 3.2987677 12.316215 92 182400 0 355.19593 -1052310.6 0 -1052310.6 2741253.1 581.17295 287.14857 197.26627 223.03363 3.3160506 12.306819 93 182400 0 355.16717 -1052310.6 0 -1052310.6 2741253.1 581.18191 287.11069 197.20892 223.04077 3.3111303 12.31663 94 182400 0 355.03622 -1052310.6 0 -1052310.6 2741253.1 581.12774 286.97232 197.0086 223.05449 3.3546943 12.312024 95 182400 0 354.94583 -1052310.6 0 -1052310.6 2741253.1 581.05694 286.86578 196.91478 223.01809 3.3790894 12.313501 96 182400 0 354.95076 -1052310.6 0 -1052310.6 2741253.1 581.04021 286.84119 196.97089 222.99579 3.3420261 12.33819 97 182400 0 354.95096 -1052310.6 0 -1052310.6 2741253.1 580.99917 286.84406 197.00964 223.00465 3.3452861 12.32999 98 182400 0 354.97123 -1052310.6 0 -1052310.6 2741253.1 580.98845 286.86102 197.06423 222.99861 3.3240434 12.333185 99 182400 0 354.9645 -1052310.6 0 -1052310.6 2741253.1 581.00516 286.8586 197.02974 223.02142 3.3144704 12.334685 100 182400 0 354.94756 -1052310.6 0 -1052310.6 2741253.1 580.9952 286.86447 196.98302 223.0467 3.3327315 12.314953 101 182400 0 354.93649 -1052310.6 0 -1052310.6 2741253.1 580.99043 286.87481 196.94422 223.06509 3.3242029 12.307257 102 182400 0 354.91409 -1052310.6 0 -1052310.6 2741253.1 580.96449 286.86644 196.91135 223.08404 3.3007002 12.310031 103 182400 0 354.86743 -1052310.6 0 -1052310.6 2741253.1 580.86769 286.85308 196.88152 223.07751 3.2907293 12.296271 104 182400 0 354.76246 -1052310.6 0 -1052310.6 2741253.1 580.71196 286.79482 196.78061 223.03201 3.2880638 12.272821 105 182400 0 354.65312 -1052310.6 0 -1052310.6 2741253.1 580.66861 286.69215 196.59861 223.1131 3.286526 12.272467 106 182400 0 354.46256 -1052310.7 0 -1052310.7 2741253.1 580.56273 286.48126 196.34369 223.11129 3.3475425 12.252222 107 182400 0 354.10029 -1052310.7 0 -1052310.7 2741253.1 580.24646 286.05165 196.00277 222.93386 3.3583078 12.289362 108 182400 0 353.44687 -1052310.7 0 -1052310.7 2741253.1 579.69902 285.23129 195.41031 222.72245 3.3369017 12.403615 109 182400 0 353.04059 -1052310.7 0 -1052310.7 2741253.1 579.32495 284.70737 195.08946 222.56502 3.4717626 12.387423 110 182400 0 352.47789 -1052310.8 0 -1052310.8 2741253.1 578.8224 284.00641 194.60487 222.40321 3.5274135 12.4341 111 182400 0 351.86902 -1052310.8 0 -1052310.8 2741253.1 578.30886 283.30601 193.99219 222.34794 3.3729563 12.572296 112 182400 0 351.06829 -1052310.9 0 -1052310.9 2741253.1 577.80482 282.62064 192.7794 222.56616 3.4869779 12.412216 113 182400 0 350.34058 -1052310.9 0 -1052310.9 2741253.1 577.39701 281.99219 191.63256 222.94647 3.5668943 12.32025 114 182400 0 349.70907 -1052311 0 -1052311 2741253.1 576.58841 281.36778 191.17102 222.89194 3.3290476 12.500818 115 182400 0 349.66509 -1052311 0 -1052311 2741253.1 576.32009 281.38352 191.29167 222.65206 3.3474334 12.464131 116 182400 0 349.52673 -1052311 0 -1052311 2741253.1 576.21226 281.38081 190.98711 222.82527 3.3323495 12.401593 117 182400 0 349.46031 -1052311 0 -1052311 2741253.1 576.26982 281.36524 190.74588 223.0269 3.3096617 12.390814 118 182400 0 349.4666 -1052311 0 -1052311 2741253.1 576.23776 281.39317 190.76887 222.98788 3.3335688 12.368564 119 182400 0 349.43274 -1052311 0 -1052311 2741253.1 576.15719 281.36417 190.77685 222.95577 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12.415957 669 182400 0 343.10775 -1052311.3 0 -1052311.3 2741253.1 573.77791 272.75351 182.79182 222.66262 3.3193857 12.416303 670 182400 0 343.10096 -1052311.3 0 -1052311.3 2741253.1 573.77562 272.74336 182.7839 222.66126 3.3182247 12.417092 671 182400 0 343.09022 -1052311.3 0 -1052311.3 2741253.1 573.77257 272.72909 182.769 222.66136 3.3181956 12.417954 672 182400 0 343.0842 -1052311.3 0 -1052311.3 2741253.1 573.77054 272.72306 182.75902 222.66355 3.3186441 12.417371 673 182400 0 343.08431 -1052311.3 0 -1052311.3 2741253.1 573.7711 272.72304 182.7588 222.66381 3.3187735 12.41686 674 182400 0 343.08456 -1052311.3 0 -1052311.3 2741253.1 573.77113 272.72378 182.75878 222.66411 3.3190988 12.416356 675 182400 0 343.0847 -1052311.3 0 -1052311.3 2741253.1 573.77143 272.72389 182.75878 222.66419 3.3191787 12.416131 676 182400 0 343.08471 -1052311.3 0 -1052311.3 2741253.1 573.77165 272.72371 182.75877 222.66415 3.3191066 12.416167 677 182400 0 343.08478 -1052311.3 0 -1052311.3 2741253.1 573.77213 272.72349 182.75872 222.6642 3.3188449 12.416464 678 182400 0 343.08489 -1052311.3 0 -1052311.3 2741253.1 573.7719 272.72416 182.7586 222.66458 3.31884 12.416512 679 182400 0 343.08507 -1052311.3 0 -1052311.3 2741253.1 573.77214 272.72472 182.75837 222.6651 3.3188581 12.416384 680 182400 0 343.08513 -1052311.3 0 -1052311.3 2741253.1 573.7726 272.72448 182.7583 222.66516 3.3188582 12.416324 681 182400 0 343.08525 -1052311.3 0 -1052311.3 2741253.1 573.77328 272.72422 182.75825 222.66533 3.3189676 12.416274 682 182400 0 343.0853 -1052311.3 0 -1052311.3 2741253.1 573.77321 272.72441 182.75828 222.66543 3.3190221 12.416243 683 182400 0 343.08532 -1052311.3 0 -1052311.3 2741253.1 573.77316 272.72451 182.7583 222.66544 3.3189579 12.416168 684 182400 0 343.08533 -1052311.3 0 -1052311.3 2741253.1 573.77337 272.72449 182.75815 222.66555 3.3188521 12.416109 685 182400 0 343.08528 -1052311.3 0 -1052311.3 2741253.1 573.77379 272.72441 182.75765 222.66592 3.3189091 12.416253 686 182400 0 343.08517 -1052311.3 0 -1052311.3 2741253.1 573.77404 272.72418 182.75729 222.66609 3.3189237 12.416272 687 182400 0 343.0849 -1052311.3 0 -1052311.3 2741253.1 573.77423 272.72389 182.75658 222.66646 3.3189565 12.416254 688 182400 0 343.08482 -1052311.3 0 -1052311.3 2741253.1 573.77415 272.72392 182.75638 222.66664 3.3189642 12.416269 689 182400 0 343.08476 -1052311.3 0 -1052311.3 2741253.1 573.77417 272.72373 182.75637 222.6666 3.3188646 12.416277 690 182400 0 343.08458 -1052311.3 0 -1052311.3 2741253.1 573.77405 272.72338 182.75631 222.6665 3.3188174 12.416273 691 182400 0 343.08437 -1052311.3 0 -1052311.3 2741253.1 573.77396 272.72308 182.75606 222.66651 3.3188744 12.416232 692 182400 0 343.08404 -1052311.3 0 -1052311.3 2741253.1 573.77402 272.7227 182.75542 222.66668 3.3190264 12.416116 693 182400 0 343.08333 -1052311.3 0 -1052311.3 2741253.1 573.77379 272.72189 182.7543 222.66675 3.3191742 12.415999 694 182400 0 343.08279 -1052311.3 0 -1052311.3 2741253.1 573.77334 272.72126 182.75378 222.66652 3.3191138 12.416051 695 182400 0 343.08274 -1052311.3 0 -1052311.3 2741253.1 573.77318 272.72112 182.75393 222.66631 3.3189733 12.41618 696 182400 0 343.08276 -1052311.3 0 -1052311.3 2741253.1 573.77317 272.72109 182.75403 222.66626 3.3189055 12.416251 697 182400 0 343.08276 -1052311.3 0 -1052311.3 2741253.1 573.77315 272.72108 182.75405 222.66627 3.3189022 12.416243 698 182400 0 343.08272 -1052311.3 0 -1052311.3 2741253.1 573.77314 272.72098 182.75403 222.6663 3.3189277 12.416208 699 182400 0 343.08263 -1052311.3 0 -1052311.3 2741253.1 573.77314 272.72082 182.75394 222.66632 3.3189644 12.416186 700 182400 0 343.08255 -1052311.3 0 -1052311.3 2741253.1 573.77312 272.7207 182.75382 222.66631 3.3189703 12.416208 701 182400 0 343.08235 -1052311.3 0 -1052311.3 2741253.1 573.77301 272.72048 182.75357 222.66625 3.3189487 12.41625 702 182400 0 343.0822 -1052311.3 0 -1052311.3 2741253.1 573.77289 272.72033 182.75338 222.6662 3.318926 12.416271 703 182400 0 343.082 -1052311.3 0 -1052311.3 2741253.1 573.77269 272.72016 182.75313 222.66618 3.318908 12.416265 704 182400 0 343.081 -1052311.3 0 -1052311.3 2741253.1 573.77202 272.71909 182.75188 222.66611 3.3188829 12.416243 705 182400 0 343.07956 -1052311.3 0 -1052311.3 2741253.1 573.77151 272.71702 182.75016 222.666 3.3189493 12.416272 706 182400 0 343.07784 -1052311.3 0 -1052311.3 2741253.1 573.77113 272.71421 182.74817 222.66587 3.3190769 12.416279 707 182400 0 343.07434 -1052311.3 0 -1052311.3 2741253.1 573.77026 272.70884 182.74391 222.66575 3.3192322 12.416147 708 182400 0 343.06748 -1052311.3 0 -1052311.3 2741253.1 573.76753 272.70082 182.7341 222.66624 3.3190502 12.415886 709 182400 0 343.06408 -1052311.3 0 -1052311.3 2741253.1 573.76607 272.69685 182.72933 222.66628 3.3189482 12.416156 710 182400 0 343.06057 -1052311.3 0 -1052311.3 2741253.1 573.76484 272.69208 182.72478 222.66585 3.3188095 12.416903 711 182400 0 343.05821 -1052311.3 0 -1052311.3 2741253.1 573.76452 272.68842 182.72171 222.66598 3.3187214 12.416789 712 182400 0 343.0558 -1052311.3 0 -1052311.3 2741253.1 573.76405 272.68504 182.71831 222.667 3.3190007 12.416447 713 182400 0 343.05286 -1052311.3 0 -1052311.3 2741253.1 573.76379 272.68081 182.71397 222.6682 3.3193566 12.416099 714 182400 0 343.05048 -1052311.3 0 -1052311.3 2741253.1 573.76386 272.67729 182.71029 222.66869 3.3194602 12.416111 715 182400 0 343.04784 -1052311.3 0 -1052311.3 2741253.1 573.76306 272.67432 182.70615 222.66858 3.3192394 12.416876 716 182400 0 343.046 -1052311.3 0 -1052311.3 2741253.1 573.76201 272.67261 182.70339 222.66849 3.3189343 12.417213 717 182400 0 343.04561 -1052311.3 0 -1052311.3 2741253.1 573.76168 272.67224 182.70291 222.66861 3.3187942 12.416852 718 182400 0 343.04564 -1052311.3 0 -1052311.3 2741253.1 573.76184 272.67212 182.70295 222.66877 3.3188664 12.41667 719 182400 0 343.04567 -1052311.3 0 -1052311.3 2741253.1 573.76208 272.67195 182.70299 222.66885 3.318973 12.416637 720 182400 0 343.04566 -1052311.3 0 -1052311.3 2741253.1 573.76211 272.6719 182.70298 222.66883 3.3189899 12.416648 721 182400 0 343.04565 -1052311.3 0 -1052311.3 2741253.1 573.76214 272.67185 182.70295 222.66884 3.3190059 12.41664 722 182400 0 343.04562 -1052311.3 0 -1052311.3 2741253.1 573.76219 272.67177 182.7029 222.66886 3.3190165 12.416613 723 182400 0 343.04562 -1052311.3 0 -1052311.3 2741253.1 573.76219 272.67177 182.7029 222.66886 3.3190165 12.416613 Loop time of 3442.18 on 2 procs for 723 steps with 182400 atoms 99.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1052300.18965044 -1052311.32772109 -1052311.32772109 Force two-norm initial, final = 10.870468 0.0010123791 Force max component initial, final = 0.65807143 6.7721036e-05 Final line search alpha, max atom move = 0.0078125 5.2907059e-07 Iterations, force evaluations = 723 3154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3397.5 | 3413.4 | 3429.3 | 27.2 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.2231 | 24.128 | 40.033 | 323.8 | 0.70 Output | 0.59202 | 0.60132 | 0.61061 | 1.2 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.086 | | | 0.12 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 51376 ave 51379 max 51373 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: 1.27678e+07 ave 1.27678e+07 max 1.27678e+07 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 25535560 Ave neighs/atom = 139.99759 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 ghost atom cutoff = 8 binsize = 4, bins = 46 68 14 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 : 723 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) = 88.23 | 88.23 | 88.23 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 723 182400 0 343.04562 -1052311.3 0 -1052311.3 2741253.1 573.76219 272.67177 182.7029 222.66886 3.3190165 12.416613 724 182400 0 84.332464 -1052311.4 0 -1052311.4 2741498.9 287.58706 23.509002 -58.098669 221.28999 -2.2468502 3.2402665 725 182400 0 -169.40704 -1052311.4 0 -1052311.4 2741740.1 -61.822955 -197.4023 -248.99587 214.36217 7.9221455 -3.3926545 726 182400 0 56.402562 -1052311.5 0 -1052311.5 2741525.1 26.104512 74.286686 68.816489 196.07021 -17.848184 -8.7723527 727 182400 0 20.013397 -1052311.5 0 -1052311.5 2741559.7 -35.246485 44.194745 51.09193 179.97795 27.824456 12.325972 728 182400 0 -77.365608 -1052311.5 0 -1052311.5 2741652.2 -139.16744 -55.831981 -37.097401 141.90375 -34.350257 -9.6242895 729 182400 0 -70.387993 -1052311.5 0 -1052311.5 2741645.4 -125.19026 -55.703793 -30.269929 101.81629 -18.142959 -5.2691742 730 182400 0 -9.6149359 -1052311.5 0 -1052311.5 2741587.6 -56.292902 2.8092493 24.638845 97.917023 8.9094974 3.921086 731 182400 0 41.847762 -1052311.5 0 -1052311.5 2741538.7 22.60748 46.8648 56.071008 84.074974 -26.717973 -11.075391 732 182400 0 56.539278 -1052311.5 0 -1052311.5 2741524.7 86.251844 48.372585 34.993403 57.073139 -8.703195 -5.4524293 733 182400 0 -14.495869 -1052311.5 0 -1052311.5 2741592.3 9.5317677 -20.847812 -32.171563 55.610415 10.751977 4.0300814 734 182400 0 -46.449012 -1052311.5 0 -1052311.5 2741622.6 -33.447652 -49.235077 -56.664308 52.263888 -7.3536956 -1.0065226 735 182400 0 2.0819287 -1052311.5 0 -1052311.5 2741576.4 -3.5134257 5.1307048 4.6285071 45.093942 -7.1192374 -1.2618401 736 182400 0 1.029262 -1052311.5 0 -1052311.5 2741577.4 -3.8904283 3.7213152 3.2568991 43.812415 2.3089796 1.4081602 737 182400 0 -14.635937 -1052311.5 0 -1052311.5 2741592.3 -4.4312508 -18.795179 -20.681382 22.113147 -11.339087 -11.810112 738 182400 0 -8.3143099 -1052311.5 0 -1052311.5 2741586.3 7.4567462 -14.981985 -17.417691 11.47764 1.7201895 -4.979276 739 182400 0 4.7743725 -1052311.5 0 -1052311.5 2741573.8 16.804011 -0.10346525 -2.3774285 11.133503 -1.2634631 1.0006203 740 182400 0 -2.2368661 -1052311.5 0 -1052311.5 2741580.5 2.3386295 -3.6736626 -5.375565 10.701303 2.9102679 2.772949 741 182400 0 -2.0243393 -1052311.5 0 -1052311.5 2741580.3 -1.66748 -1.5821523 -2.8233856 10.184511 -3.0373376 -1.3668639 742 182400 0 0.14144342 -1052311.5 0 -1052311.5 2741578.2 -3.0920229 2.0994557 1.4168974 9.4407086 -2.868038 -2.7330927 743 182400 0 0.22595074 -1052311.5 0 -1052311.5 2741578.2 -2.9873 2.1237092 1.541443 9.2124804 -0.3715492 -1.2564226 744 182400 0 -0.26898317 -1052311.5 0 -1052311.5 2741578.6 -2.2009724 0.88600878 0.50801411 8.4291666 1.4000278 1.3882874 745 182400 0 -0.29820588 -1052311.5 0 -1052311.5 2741578.6 0.021438625 -0.41834008 -0.4977162 6.9196809 -1.7314121 1.0897961 746 182400 0 0.45423709 -1052311.5 0 -1052311.5 2741577.9 4.1802327 -1.5717981 -1.2457233 4.037082 0.80854922 -0.35614091 747 182400 0 -0.46539105 -1052311.5 0 -1052311.5 2741578.8 4.0964924 -2.8381631 -2.6545025 1.4589183 -1.5259862 -1.4241078 748 182400 0 -0.70101532 -1052311.5 0 -1052311.5 2741579 3.6042728 -2.8088666 -2.8984522 -0.994064 0.14260131 -0.0092539384 749 182400 0 1.7817505 -1052311.5 0 -1052311.5 2741576.7 3.4954539 1.0599831 0.78981454 -0.8705379 -0.49558864 0.0205501 750 182400 0 -0.08639986 -1052311.5 0 -1052311.5 2741578.4 0.81850034 -0.40957184 -0.66812808 -0.76716934 0.46358839 0.20990782 751 182400 0 -0.72231353 -1052311.5 0 -1052311.5 2741579 -0.27070984 -0.83706574 -1.059165 -0.68411714 0.059398359 -0.03670141 752 182400 0 0.27345121 -1052311.5 0 -1052311.5 2741578.1 0.55515092 0.2147857 0.050417013 -0.625597 -0.1299114 -0.048752444 753 182400 0 0.42313262 -1052311.5 0 -1052311.5 2741578 0.56520254 0.40322723 0.3009681 -0.56678267 0.045835227 0.044854007 754 182400 0 -0.37802886 -1052311.5 0 -1052311.5 2741578.7 -0.39314094 -0.36241774 -0.37852789 -0.47771197 -0.0071745362 -0.0042074896 755 182400 0 -0.4532771 -1052311.5 0 -1052311.5 2741578.8 -0.59962963 -0.41242659 -0.34777506 -0.38018754 -0.031334769 -0.035334084 756 182400 0 -0.11733269 -1052311.5 0 -1052311.5 2741578.5 -0.26507581 -0.078607902 -0.0083143533 -0.36049365 0.0096766352 -0.0080761686 757 182400 0 0.25657871 -1052311.5 0 -1052311.5 2741578.1 0.17860356 0.27331282 0.31781976 -0.33523848 -0.038537427 0.0043272415 758 182400 0 0.28838323 -1052311.5 0 -1052311.5 2741578.1 0.34136587 0.26428875 0.25949506 -0.27712785 0.024147556 0.042693415 759 182400 0 -0.0026388781 -1052311.5 0 -1052311.5 2741578.4 0.057760876 -0.027952607 -0.037724904 -0.25892583 -0.015405884 0.0017496913 760 182400 0 -0.025255221 -1052311.5 0 -1052311.5 2741578.4 0.010396735 -0.040754284 -0.045408113 -0.23626397 0.036990203 0.0054276334 761 182400 0 0.0078743409 -1052311.5 0 -1052311.5 2741578.3 -0.00070972162 0.0098976439 0.0144351 -0.19147782 -0.0501878 -0.029752123 762 182400 0 0.046527241 -1052311.5 0 -1052311.5 2741578.3 -0.036476419 0.07711894 0.098939201 -0.10415388 -0.006142953 0.0016832542 763 182400 0 0.046527241 -1052311.5 0 -1052311.5 2741578.3 -0.036476419 0.07711894 0.098939201 -0.10415388 -0.006142953 0.0016832542 Loop time of 279.979 on 2 procs for 40 steps with 182400 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 = -1052311.32772108 -1052311.50955927 -1052311.50955927 Force two-norm initial, final = 1161.9928 0.26160676 Force max component initial, final = 981.68171 0.16932032 Final line search alpha, max atom move = 1.2561565e-07 2.1269282e-08 Iterations, force evaluations = 40 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.35 | 275.45 | 276.54 | 6.6 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0603 | 3.1553 | 4.2502 | 61.6 | 1.13 Output | 0.028628 | 0.029137 | 0.029645 | 0.3 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.349 | | | 0.48 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 51112.5 ave 51118 max 51107 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: 1.27678e+07 ave 1.27678e+07 max 1.27678e+07 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25535520 Ave neighs/atom = 139.99737 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 1:02:06