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 (297.46564 447.81572 88.639036) with tilt (0 -0.41345071 0) 2 by 2 by 1 MPI processor grid reading atoms ... 785664 atoms reading velocities ... 785664 velocities read_data CPU = 3.664 seconds Changing box ... triclinic box = (0 0 0) to (297.46564 447.81572 88.639036) with tilt (0 -0.41345071 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 = 92 138 28 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) = 125.8 | 126.1 | 126.2 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 785664 0 148.40558 -4533024.4 0 -4533024.4 11807587 228.70657 128.22614 88.284046 100.14629 1.2416029 5.0194557 1 785664 0 148.33421 -4533035.3 0 -4533035.3 11807587 230.73427 130.17367 84.094711 102.94467 0.75324683 6.6839635 2 785664 0 148.56461 -4533040.7 0 -4533040.7 11807587 232.89863 129.76432 83.030887 102.84599 1.1321833 6.1799638 3 785664 0 148.86411 -4533042.7 0 -4533042.7 11807587 233.85842 129.09427 83.639645 102.43302 1.1477687 6.2918128 4 785664 0 149.28182 -4533044.1 0 -4533044.1 11807587 235.1748 130.11738 82.553284 103.78224 1.401354 6.2742183 5 785664 0 149.3283 -4533044.8 0 -4533044.8 11807587 235.58569 130.42789 81.971312 104.28366 1.3585132 6.356013 6 785664 0 148.9308 -4533045.1 0 -4533045.1 11807587 235.31605 129.77221 81.704133 103.98243 1.3714745 6.2309274 7 785664 0 148.48414 -4533045.5 0 -4533045.5 11807587 234.7723 129.5977 81.082428 104.04482 1.3634881 6.2202947 8 785664 0 148.53987 -4533045.7 0 -4533045.7 11807587 234.76211 129.91542 80.94208 104.30095 1.3774662 6.2601807 9 785664 0 148.59443 -4533045.8 0 -4533045.8 11807587 234.87677 129.72315 81.183372 104.15467 1.3750243 6.3338154 10 785664 0 148.45893 -4533046 0 -4533046 11807587 234.74111 129.57202 81.063669 104.12985 1.3760756 6.3537936 11 785664 0 148.18694 -4533046.2 0 -4533046.2 11807587 234.39596 129.42302 80.741828 104.15613 1.4396582 6.2836291 12 785664 0 147.84098 -4533046.5 0 -4533046.5 11807587 233.84087 129.26237 80.419707 104.12476 1.4162605 6.3345487 13 785664 0 147.44555 -4533046.8 0 -4533046.8 11807587 233.18636 128.94116 80.209124 103.84106 1.4189642 6.3587465 14 785664 0 147.4716 -4533046.8 0 -4533046.8 11807587 233.25332 128.8776 80.28389 103.78183 1.4345632 6.3559525 15 785664 0 147.52875 -4533046.9 0 -4533046.9 11807587 233.43367 128.84464 80.307931 103.83445 1.4132359 6.429831 16 785664 0 147.57389 -4533047 0 -4533047 11807587 233.61719 128.76932 80.335166 103.90371 1.4502171 6.4834313 17 785664 0 147.3477 -4533047.1 0 -4533047.1 11807587 233.18695 128.53871 80.317438 103.72412 1.4896326 6.4237737 18 785664 0 147.13863 -4533047.2 0 -4533047.2 11807587 232.83381 128.41525 80.166819 103.69334 1.4575933 6.4203435 19 785664 0 146.89501 -4533047.3 0 -4533047.3 11807587 232.43026 128.27548 79.979309 103.6577 1.4535412 6.3525703 20 785664 0 146.75063 -4533047.3 0 -4533047.3 11807587 232.16463 128.16545 79.921833 103.59927 1.4284878 6.3455149 21 785664 0 146.77201 -4533047.3 0 -4533047.3 11807587 232.21313 128.125 79.977906 103.59082 1.421722 6.3841357 22 785664 0 146.79984 -4533047.4 0 -4533047.4 11807587 232.29394 128.09354 80.012048 103.58818 1.4450653 6.3839065 23 785664 0 146.82785 -4533047.4 0 -4533047.4 11807587 232.3878 128.06974 80.026 103.59705 1.4448962 6.420124 24 785664 0 146.82979 -4533047.4 0 -4533047.4 11807587 232.4745 128.03951 79.975357 103.63198 1.4770873 6.4279916 25 785664 0 146.44806 -4533047.6 0 -4533047.6 11807587 232.07773 127.8884 79.378052 103.72119 1.4622649 6.435847 26 785664 0 146.16951 -4533047.7 0 -4533047.7 11807587 231.75205 127.70303 79.053451 103.68209 1.4691724 6.4016142 27 785664 0 146.15584 -4533047.7 0 -4533047.7 11807587 231.7528 127.57941 79.135331 103.61617 1.4574556 6.4161033 28 785664 0 146.18381 -4533047.8 0 -4533047.8 11807587 231.80777 127.48641 79.257241 103.6228 1.4508092 6.4492159 29 785664 0 146.15966 -4533047.8 0 -4533047.8 11807587 231.72989 127.38798 79.361102 103.55517 1.4518864 6.449965 30 785664 0 146.04348 -4533047.8 0 -4533047.8 11807587 231.51697 127.35349 79.259979 103.52381 1.4535665 6.4287196 31 785664 0 146.01252 -4533047.9 0 -4533047.9 11807587 231.45392 127.35024 79.233412 103.52785 1.4625262 6.4128619 32 785664 0 146.02368 -4533047.9 0 -4533047.9 11807587 231.48038 127.34218 79.248465 103.5405 1.4531568 6.4299389 33 785664 0 146.0305 -4533047.9 0 -4533047.9 11807587 231.49967 127.29729 79.294549 103.53408 1.462052 6.4280545 34 785664 0 145.99263 -4533047.9 0 -4533047.9 11807587 231.43185 127.21886 79.327181 103.48517 1.4492406 6.4471008 35 785664 0 145.74505 -4533048 0 -4533048 11807587 231.01344 126.97878 79.242944 103.36207 1.4730268 6.4197318 36 785664 0 145.6165 -4533048 0 -4533048 11807587 230.81816 126.96358 79.067759 103.44933 1.4751089 6.4193738 37 785664 0 145.51008 -4533048.1 0 -4533048.1 11807587 230.65882 126.83547 79.035946 103.39043 1.461983 6.4359629 38 785664 0 145.41131 -4533048.1 0 -4533048.1 11807587 230.56645 126.62899 79.038489 103.28737 1.469925 6.4329123 39 785664 0 145.13646 -4533048.2 0 -4533048.2 11807587 230.41267 126.31077 78.685942 103.23864 1.4512688 6.4955734 40 785664 0 144.81639 -4533048.4 0 -4533048.4 11807587 230.17952 126.08852 78.181144 103.30679 1.4852457 6.4914726 41 785664 0 144.76332 -4533048.4 0 -4533048.4 11807587 230.06068 126.11111 78.11818 103.3294 1.4889962 6.4755765 42 785664 0 144.7449 -4533048.4 0 -4533048.4 11807587 230.01364 126.104 78.117044 103.30306 1.4744453 6.4825715 43 785664 0 144.7155 -4533048.5 0 -4533048.5 11807587 229.92012 126.11185 78.114531 103.28608 1.4767192 6.4586075 44 785664 0 144.68693 -4533048.5 0 -4533048.5 11807587 229.86157 126.09536 78.103854 103.28562 1.4642866 6.459992 45 785664 0 144.68164 -4533048.5 0 -4533048.5 11807587 229.90435 126.04531 78.095252 103.30259 1.476837 6.4537647 46 785664 0 144.68847 -4533048.5 0 -4533048.5 11807587 229.93534 126.02519 78.104893 103.32339 1.4751582 6.4659932 47 785664 0 144.68895 -4533048.5 0 -4533048.5 11807587 229.92408 126.01733 78.125449 103.30639 1.4750608 6.46852 48 785664 0 144.65931 -4533048.5 0 -4533048.5 11807587 229.89202 126.01804 78.067873 103.32654 1.4757296 6.4615559 49 785664 0 144.58767 -4533048.5 0 -4533048.5 11807587 229.81726 125.99786 77.947872 103.36862 1.4709966 6.453253 50 785664 0 144.56256 -4533048.5 0 -4533048.5 11807587 229.80987 125.94521 77.932616 103.36149 1.4677916 6.4567776 51 785664 0 144.57377 -4533048.5 0 -4533048.5 11807587 229.88558 125.89618 77.939553 103.36428 1.4722519 6.4631613 52 785664 0 144.58051 -4533048.5 0 -4533048.5 11807587 229.91248 125.88944 77.939605 103.38017 1.4714969 6.4681454 53 785664 0 144.56926 -4533048.6 0 -4533048.6 11807587 229.88223 125.89836 77.92718 103.3735 1.4712361 6.4647436 54 785664 0 144.55461 -4533048.6 0 -4533048.6 11807587 229.84593 125.90942 77.908484 103.38163 1.4697069 6.4622797 55 785664 0 144.534 -4533048.6 0 -4533048.6 11807587 229.80147 125.87673 77.923813 103.35058 1.4715262 6.4563473 56 785664 0 144.52656 -4533048.6 0 -4533048.6 11807587 229.7975 125.8546 77.927584 103.35398 1.4684002 6.4668537 57 785664 0 144.51754 -4533048.6 0 -4533048.6 11807587 229.7992 125.8257 77.927732 103.36649 1.4799238 6.4618885 58 785664 0 144.48469 -4533048.6 0 -4533048.6 11807587 229.76174 125.74644 77.945903 103.33239 1.4770954 6.4707879 59 785664 0 144.42565 -4533048.6 0 -4533048.6 11807587 229.65627 125.71312 77.907543 103.29757 1.4681156 6.4746892 60 785664 0 144.34123 -4533048.6 0 -4533048.6 11807587 229.51525 125.73519 77.773261 103.32179 1.4784691 6.4499812 61 785664 0 144.26482 -4533048.7 0 -4533048.7 11807587 229.43558 125.69171 77.667166 103.32133 1.468113 6.4568518 62 785664 0 144.06314 -4533048.7 0 -4533048.7 11807587 229.37808 125.38293 77.428423 103.24977 1.4705025 6.4675832 63 785664 0 143.92649 -4533048.8 0 -4533048.8 11807587 229.35933 125.28623 77.133918 103.34469 1.4886047 6.4694255 64 785664 0 143.89459 -4533048.8 0 -4533048.8 11807587 229.29988 125.30993 77.073963 103.38813 1.4785858 6.4827549 65 785664 0 143.87418 -4533048.8 0 -4533048.8 11807587 229.24262 125.28245 77.097466 103.35378 1.4823754 6.477218 66 785664 0 143.84628 -4533048.9 0 -4533048.9 11807587 229.16855 125.22995 77.14033 103.31136 1.4718743 6.4875923 67 785664 0 143.81124 -4533048.9 0 -4533048.9 11807587 229.08253 125.18199 77.169201 103.30084 1.4885131 6.463131 68 785664 0 143.77815 -4533048.9 0 -4533048.9 11807587 229.00738 125.12894 77.198128 103.29225 1.4845765 6.4628212 69 785664 0 143.77877 -4533048.9 0 -4533048.9 11807587 229.01424 125.12405 77.198027 103.29003 1.4774559 6.4714951 70 785664 0 143.8011 -4533048.9 0 -4533048.9 11807587 229.08474 125.13784 77.180714 103.31452 1.4760536 6.4736169 71 785664 0 143.82835 -4533048.9 0 -4533048.9 11807587 229.1769 125.17398 77.134158 103.37137 1.4737072 6.4770991 72 785664 0 143.82263 -4533048.9 0 -4533048.9 11807587 229.19573 125.17026 77.101906 103.38135 1.4792007 6.4713525 73 785664 0 143.79267 -4533048.9 0 -4533048.9 11807587 229.1547 125.15322 77.070084 103.37899 1.4723985 6.4794174 74 785664 0 143.73382 -4533048.9 0 -4533048.9 11807587 229.06704 125.09916 77.035275 103.36584 1.4813597 6.4637547 75 785664 0 143.6877 -4533048.9 0 -4533048.9 11807587 229.00422 125.01636 77.042521 103.34064 1.4684599 6.4721809 76 785664 0 143.66733 -4533048.9 0 -4533048.9 11807587 228.97899 124.97787 77.045134 103.3565 1.4694971 6.4669897 77 785664 0 143.66575 -4533048.9 0 -4533048.9 11807587 228.99306 124.97099 77.033186 103.37243 1.4637692 6.4733242 78 785664 0 143.66088 -4533048.9 0 -4533048.9 11807587 229.00354 124.98012 76.998985 103.38683 1.475611 6.4633203 79 785664 0 143.65508 -4533049 0 -4533049 11807587 229.00905 125.00732 76.948879 103.40491 1.4736194 6.4754197 80 785664 0 143.63659 -4533049 0 -4533049 11807587 229.00025 124.99021 76.919302 103.39538 1.4805484 6.4737191 81 785664 0 143.58868 -4533049 0 -4533049 11807587 228.95208 124.90385 76.910101 103.3647 1.4794915 6.468997 82 785664 0 143.52835 -4533049 0 -4533049 11807587 228.86582 124.84689 76.872326 103.36426 1.4588352 6.48663 83 785664 0 143.45616 -4533049 0 -4533049 11807587 228.75515 124.78084 76.832501 103.34812 1.4595699 6.4801928 84 785664 0 143.431 -4533049 0 -4533049 11807587 228.71984 124.74362 76.829529 103.31117 1.4741982 6.4668933 85 785664 0 143.42285 -4533049 0 -4533049 11807587 228.70404 124.74593 76.818567 103.29172 1.4762075 6.472506 86 785664 0 143.4293 -4533049 0 -4533049 11807587 228.71509 124.7649 76.807921 103.30826 1.4746037 6.4757207 87 785664 0 143.44524 -4533049 0 -4533049 11807587 228.75038 124.79441 76.790913 103.33857 1.4766341 6.4746555 88 785664 0 143.45499 -4533049 0 -4533049 11807587 228.78423 124.79316 76.787563 103.34125 1.4727269 6.4803126 89 785664 0 143.46052 -4533049 0 -4533049 11807587 228.79756 124.79888 76.785131 103.33872 1.4768464 6.4770795 90 785664 0 143.45076 -4533049 0 -4533049 11807587 228.77927 124.80423 76.768789 103.34063 1.4737106 6.4817489 91 785664 0 143.37903 -4533049 0 -4533049 11807587 228.67061 124.76666 76.699832 103.31354 1.4822114 6.4718885 92 785664 0 143.32896 -4533049.1 0 -4533049.1 11807587 228.60928 124.70428 76.673326 103.28051 1.4781807 6.4762559 93 785664 0 143.33141 -4533049.1 0 -4533049.1 11807587 228.62794 124.69332 76.672983 103.29921 1.4776383 6.4797873 94 785664 0 143.33202 -4533049.1 0 -4533049.1 11807587 228.65555 124.66962 76.670882 103.29709 1.4745148 6.4857227 95 785664 0 143.32963 -4533049.1 0 -4533049.1 11807587 228.67695 124.69458 76.617345 103.35341 1.4793484 6.4851407 96 785664 0 143.30926 -4533049.1 0 -4533049.1 11807587 228.66445 124.69013 76.573192 103.36177 1.4829999 6.4839485 97 785664 0 143.25329 -4533049.1 0 -4533049.1 11807587 228.58058 124.60385 76.575445 103.28712 1.4784881 6.485081 98 785664 0 143.19828 -4533049.1 0 -4533049.1 11807587 228.48386 124.55116 76.559826 103.26466 1.4772726 6.4812094 99 785664 0 143.20106 -4533049.1 0 -4533049.1 11807587 228.49292 124.56763 76.54262 103.29983 1.4797401 6.4790856 100 785664 0 143.20067 -4533049.1 0 -4533049.1 11807587 228.50225 124.56062 76.539146 103.29971 1.4795224 6.4800763 101 785664 0 143.19969 -4533049.1 0 -4533049.1 11807587 228.50615 124.54992 76.542991 103.29028 1.478011 6.4818333 102 785664 0 143.20355 -4533049.1 0 -4533049.1 11807587 228.52161 124.55564 76.533412 103.30715 1.4777662 6.4812581 103 785664 0 143.19644 -4533049.1 0 -4533049.1 11807587 228.53201 124.55542 76.501884 103.32928 1.478247 6.4795516 104 785664 0 143.18594 -4533049.1 0 -4533049.1 11807587 228.52699 124.54466 76.486159 103.33069 1.4770944 6.4805312 105 785664 0 143.18268 -4533049.1 0 -4533049.1 11807587 228.51918 124.5372 76.491656 103.32402 1.4767093 6.4806068 106 785664 0 143.17931 -4533049.1 0 -4533049.1 11807587 228.51556 124.52803 76.494344 103.31883 1.477021 6.4793023 107 785664 0 143.16408 -4533049.1 0 -4533049.1 11807587 228.49507 124.51332 76.483845 103.32229 1.4759542 6.4795257 108 785664 0 143.14991 -4533049.1 0 -4533049.1 11807587 228.48021 124.49435 76.475177 103.31711 1.4767863 6.4775472 109 785664 0 143.12664 -4533049.2 0 -4533049.2 11807587 228.45525 124.46202 76.462654 103.3308 1.4770994 6.4763521 110 785664 0 143.09881 -4533049.2 0 -4533049.2 11807587 228.42892 124.42255 76.444971 103.33373 1.4768678 6.4768171 111 785664 0 143.09024 -4533049.2 0 -4533049.2 11807587 228.42505 124.41702 76.428654 103.33021 1.4767186 6.4772521 112 785664 0 143.0805 -4533049.2 0 -4533049.2 11807587 228.42159 124.42187 76.398027 103.35395 1.4758334 6.4767575 113 785664 0 143.0625 -4533049.2 0 -4533049.2 11807587 228.41208 124.3854 76.390005 103.32444 1.4746389 6.4770181 114 785664 0 143.05602 -4533049.2 0 -4533049.2 11807587 228.40322 124.38885 76.375974 103.33009 1.4740083 6.4788149 115 785664 0 143.0565 -4533049.2 0 -4533049.2 11807587 228.40745 124.39871 76.363336 103.33896 1.4757337 6.4777852 116 785664 0 143.05166 -4533049.2 0 -4533049.2 11807587 228.41711 124.39567 76.342207 103.33911 1.4737695 6.4821494 117 785664 0 143.04731 -4533049.2 0 -4533049.2 11807587 228.42189 124.39805 76.321974 103.33899 1.4811924 6.4761562 118 785664 0 143.03521 -4533049.2 0 -4533049.2 11807587 228.41841 124.39972 76.287505 103.33919 1.4795979 6.4829786 119 785664 0 143.00873 -4533049.2 0 -4533049.2 11807587 228.39737 124.37049 76.258331 103.32455 1.4740359 6.4903781 120 785664 0 142.98911 -4533049.2 0 -4533049.2 11807587 228.37183 124.3573 76.23819 103.31508 1.478919 6.4848227 121 785664 0 142.98349 -4533049.2 0 -4533049.2 11807587 228.35352 124.36081 76.236154 103.31722 1.4790066 6.4852584 122 785664 0 142.95697 -4533049.2 0 -4533049.2 11807587 228.29308 124.31866 76.259176 103.29371 1.478358 6.4846857 123 785664 0 142.94017 -4533049.2 0 -4533049.2 11807587 228.24287 124.29464 76.283011 103.27912 1.4787925 6.4828572 124 785664 0 142.93105 -4533049.2 0 -4533049.2 11807587 228.21835 124.28247 76.292333 103.28108 1.4794296 6.4810252 125 785664 0 142.92906 -4533049.2 0 -4533049.2 11807587 228.22548 124.27363 76.288078 103.28033 1.4779758 6.4823044 126 785664 0 142.94292 -4533049.2 0 -4533049.2 11807587 228.27945 124.29092 76.25839 103.29855 1.478001 6.4820931 127 785664 0 142.94994 -4533049.2 0 -4533049.2 11807587 228.32056 124.30468 76.224574 103.32178 1.4778754 6.4824226 128 785664 0 142.94166 -4533049.2 0 -4533049.2 11807587 228.30583 124.29526 76.223897 103.31676 1.4772104 6.4835087 129 785664 0 142.93393 -4533049.2 0 -4533049.2 11807587 228.286 124.29103 76.224748 103.31234 1.4785452 6.4822631 130 785664 0 142.92642 -4533049.2 0 -4533049.2 11807587 228.27066 124.28284 76.22577 103.31436 1.4781868 6.4824634 131 785664 0 142.91493 -4533049.2 0 -4533049.2 11807587 228.25269 124.26103 76.231057 103.30514 1.4770057 6.4828245 132 785664 0 142.9096 -4533049.2 0 -4533049.2 11807587 228.24428 124.25964 76.224887 103.3137 1.4773334 6.4806049 133 785664 0 142.86575 -4533049.2 0 -4533049.2 11807587 228.21153 124.19183 76.193892 103.30002 1.470902 6.481496 134 785664 0 142.80702 -4533049.3 0 -4533049.3 11807587 228.18388 124.11434 76.122836 103.29853 1.4681433 6.4780897 135 785664 0 142.79632 -4533049.3 0 -4533049.3 11807587 228.19028 124.1495 76.049189 103.37018 1.4742765 6.4745313 136 785664 0 142.75598 -4533049.3 0 -4533049.3 11807587 228.19486 124.12853 75.944564 103.41299 1.4819934 6.4767438 137 785664 0 142.73092 -4533049.3 0 -4533049.3 11807587 228.17661 124.07498 75.94119 103.38883 1.4779913 6.4819837 138 785664 0 142.72414 -4533049.3 0 -4533049.3 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11807587 225.02002 118.31887 70.124532 103.17399 1.4780183 6.5128297 1142 785664 0 137.82131 -4533050.6 0 -4533050.6 11807587 225.02034 118.31903 70.124571 103.17407 1.4779598 6.5129086 1143 785664 0 137.82139 -4533050.6 0 -4533050.6 11807587 225.0205 118.31911 70.124567 103.17412 1.4779405 6.5129367 1144 785664 0 137.82138 -4533050.6 0 -4533050.6 11807587 225.02057 118.31912 70.124447 103.17418 1.477955 6.5129233 1145 785664 0 137.82131 -4533050.6 0 -4533050.6 11807587 225.02049 118.31906 70.124374 103.17417 1.4779683 6.5129059 1146 785664 0 137.82116 -4533050.6 0 -4533050.6 11807587 225.02027 118.31893 70.124269 103.17413 1.4779915 6.5128772 1147 785664 0 137.82104 -4533050.6 0 -4533050.6 11807587 225.0201 118.31881 70.124202 103.17406 1.4779965 6.5128791 1148 785664 0 137.82078 -4533050.6 0 -4533050.6 11807587 225.01992 118.3185 70.123917 103.17396 1.4779664 6.5129487 1149 785664 0 137.82029 -4533050.6 0 -4533050.6 11807587 225.01974 118.31787 70.123261 103.17389 1.4779214 6.5130571 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103.17787 1.4780086 6.5131763 1296 785664 0 137.76359 -4533050.6 0 -4533050.6 11807587 225.00371 118.24196 70.045086 103.17787 1.4780043 6.5131857 1297 785664 0 137.76353 -4533050.6 0 -4533050.6 11807587 225.0037 118.24192 70.04497 103.17788 1.4779958 6.5131922 1298 785664 0 137.76351 -4533050.6 0 -4533050.6 11807587 225.00367 118.24192 70.044938 103.1779 1.4779955 6.5131936 1299 785664 0 137.76348 -4533050.6 0 -4533050.6 11807587 225.00358 118.24191 70.044954 103.17793 1.4779921 6.5131875 1300 785664 0 137.76341 -4533050.6 0 -4533050.6 11807587 225.00347 118.24185 70.044894 103.17798 1.4780021 6.51319 1301 785664 0 137.76341 -4533050.6 0 -4533050.6 11807587 225.00346 118.2418 70.044963 103.17797 1.4780087 6.5131979 1302 785664 0 137.7634 -4533050.6 0 -4533050.6 11807587 225.00347 118.24174 70.044983 103.17796 1.4780117 6.513204 1303 785664 0 137.76333 -4533050.6 0 -4533050.6 11807587 225.00346 118.24169 70.044833 103.17801 1.4780124 6.5132053 1304 785664 0 137.76326 -4533050.6 0 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1.4780194 6.5132325 1313 785664 0 137.76103 -4533050.6 0 -4533050.6 11807587 225.00274 118.23866 70.041685 103.17831 1.4780122 6.5132311 1314 785664 0 137.76102 -4533050.6 0 -4533050.6 11807587 225.00275 118.23866 70.041649 103.17828 1.4780136 6.513231 1315 785664 0 137.76101 -4533050.6 0 -4533050.6 11807587 225.00277 118.23864 70.041609 103.17827 1.4780106 6.513229 1316 785664 0 137.76099 -4533050.6 0 -4533050.6 11807587 225.00281 118.23859 70.041565 103.17825 1.4780088 6.5132267 1317 785664 0 137.76096 -4533050.6 0 -4533050.6 11807587 225.00285 118.23854 70.041507 103.17823 1.4780067 6.5132253 1318 785664 0 137.7609 -4533050.6 0 -4533050.6 11807587 225.00284 118.23849 70.04137 103.17821 1.4780021 6.5132253 1319 785664 0 137.76079 -4533050.6 0 -4533050.6 11807587 225.00286 118.23835 70.041172 103.17816 1.4779964 6.5132229 1320 785664 0 137.76063 -4533050.6 0 -4533050.6 11807587 225.00291 118.2381 70.04089 103.17812 1.4779903 6.5132171 1321 785664 0 137.76042 -4533050.6 0 -4533050.6 11807587 225.00291 118.23785 70.040492 103.17811 1.4779823 6.5132098 1322 785664 0 137.76036 -4533050.6 0 -4533050.6 11807587 225.00284 118.23784 70.040404 103.17811 1.4779819 6.513208 1323 785664 0 137.76013 -4533050.6 0 -4533050.6 11807587 225.00268 118.23754 70.040165 103.17826 1.4779886 6.5132101 1324 785664 0 137.76012 -4533050.6 0 -4533050.6 11807587 225.00259 118.23743 70.040342 103.17823 1.4779999 6.5132052 1325 785664 0 137.7601 -4533050.6 0 -4533050.6 11807587 225.0025 118.23741 70.04038 103.17814 1.4780078 6.513203 1326 785664 0 137.76002 -4533050.6 0 -4533050.6 11807587 225.00245 118.23732 70.040301 103.17811 1.4780113 6.5132038 1327 785664 0 137.75999 -4533050.6 0 -4533050.6 11807587 225.0025 118.2372 70.040258 103.17813 1.4780084 6.5132054 1328 785664 0 137.75999 -4533050.6 0 -4533050.6 11807587 225.00251 118.2372 70.040265 103.17813 1.4780084 6.5132054 1329 785664 0 137.75999 -4533050.6 0 -4533050.6 11807587 225.00251 118.2372 70.040268 103.17812 1.4780084 6.5132055 1330 785664 0 137.76 -4533050.6 0 -4533050.6 11807587 225.00254 118.23718 70.040267 103.17809 1.4780072 6.513207 1331 785664 0 137.75981 -4533050.6 0 -4533050.6 11807587 225.00261 118.23705 70.039756 103.17821 1.4779871 6.5132224 1332 785664 0 137.75965 -4533050.6 0 -4533050.6 11807587 225.00264 118.23691 70.03939 103.17829 1.4779763 6.5132248 1333 785664 0 137.75962 -4533050.6 0 -4533050.6 11807587 225.00263 118.23679 70.039428 103.17822 1.47799 6.5132091 1334 785664 0 137.75935 -4533050.6 0 -4533050.6 11807587 225.00243 118.23655 70.03907 103.1784 1.4780137 6.5132116 1335 785664 0 137.75924 -4533050.6 0 -4533050.6 11807587 225.00228 118.23633 70.039124 103.17832 1.4780272 6.5132201 1336 785664 0 137.75939 -4533050.6 0 -4533050.6 11807587 225.00233 118.23638 70.039441 103.17815 1.4780128 6.5132288 1337 785664 0 137.75939 -4533050.6 0 -4533050.6 11807587 225.00235 118.23648 70.039349 103.17825 1.4779987 6.5132401 1338 785664 0 137.7594 -4533050.6 0 -4533050.6 11807587 225.00242 118.2365 70.039295 103.1783 1.4779996 6.5132349 1339 785664 0 137.7594 -4533050.6 0 -4533050.6 11807587 225.00242 118.2365 70.039295 103.1783 1.4779996 6.5132349 Loop time of 6280.29 on 4 procs for 1339 steps with 785664 atoms 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4533024.43648135 -4533050.63029503 -4533050.63029503 Force two-norm initial, final = 16.152679 0.0021925089 Force max component initial, final = 0.70500154 4.8189159e-05 Final line search alpha, max atom move = 0.001953125 9.4119451e-08 Iterations, force evaluations = 1339 5725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5323.2 | 5632.2 | 6150.6 | 441.4 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 91.706 | 611.12 | 920.51 |1342.3 | 9.73 Output | 3.5966 | 3.6098 | 3.6439 | 1.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 33.41 | | | 0.53 Nlocal: 196416 ave 196736 max 196096 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 61114.8 ave 61450 max 60780 min Histogram: 1 1 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: 1.53193e+07 ave 1.5345e+07 max 1.52936e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 61277056 Ave neighs/atom = 77.993972 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 = 92 138 28 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 : 1339 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) = 126.6 | 126.7 | 126.7 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 1339 785664 0 137.7594 -4533050.6 0 -4533050.6 11807587 225.00242 118.2365 70.039295 103.1783 1.4779996 6.5132349 1340 785664 0 5.3251837 -4533050.7 0 -4533050.7 11808129 79.554044 -10.828523 -52.74997 102.1366 -2.0228074 0.30623106 1341 785664 0 -23.659132 -4533050.7 0 -4533050.7 11808248 -11.513657 -24.071832 -35.391908 94.817132 17.532748 2.5561829 1342 785664 0 -3.536419 -4533050.7 0 -4533050.7 11808166 -0.26871708 -1.9544187 -8.3861212 91.322169 -11.893382 -5.6175378 1343 785664 0 51.389601 -4533050.7 0 -4533050.7 11807941 35.527742 56.316446 62.324615 74.808909 -2.0273032 7.2671827 1344 785664 0 -17.281647 -4533050.8 0 -4533050.8 11808222 -41.079135 -11.732534 0.96672946 56.613696 10.757508 4.4908448 1345 785664 0 -19.624596 -4533050.8 0 -4533050.8 11808231 -40.585891 -15.205119 -3.0827785 46.503262 -11.857131 -7.2933682 1346 785664 0 15.257848 -4533050.8 0 -4533050.8 11808088 6.3407826 16.172839 23.259923 25.239899 -6.3442291 -6.2258545 1347 785664 0 2.9315606 -4533050.8 0 -4533050.8 11808139 -4.5280736 3.6642045 9.6585508 24.105393 4.0406127 0.3396336 1348 785664 0 -15.430087 -4533050.8 0 -4533050.8 11808214 -18.48335 -15.161554 -12.645357 20.942701 -1.8955756 2.9207983 1349 785664 0 -8.4273649 -4533050.8 0 -4533050.8 11808185 -3.8067372 -8.9306549 -12.544703 14.818797 -4.0715195 2.4071082 1350 785664 0 -2.7361641 -4533050.8 0 -4533050.8 11808162 1.563598 -3.1924006 -6.5796898 14.498447 0.47209778 1.9140464 1351 785664 0 4.9433434 -4533050.8 0 -4533050.8 11808131 7.5537237 4.7158014 2.5605051 13.563407 -2.7287521 -3.3808565 1352 785664 0 8.6631496 -4533050.8 0 -4533050.8 11808115 8.2235345 8.8371159 8.9287984 11.618848 0.91704485 -5.0324282 1353 785664 0 -6.076907 -4533050.8 0 -4533050.8 11808176 -8.3984033 -5.6797961 -4.1525217 9.4655122 1.7854568 2.2248042 1354 785664 0 -6.0654673 -4533050.8 0 -4533050.8 11808176 -8.7021497 -5.6485383 -3.845714 8.2980568 -1.2315273 2.567837 1355 785664 0 4.6578459 -4533050.8 0 -4533050.8 11808132 2.6502977 4.9561725 6.3670674 6.9897988 0.030452876 -0.52144373 1356 785664 0 1.0269916 -4533050.8 0 -4533050.8 11808147 1.2739775 0.96004299 0.84695442 4.2014849 1.8160087 -2.8864572 1357 785664 0 -1.7470695 -4533050.8 0 -4533050.8 11808158 -0.51245275 -1.9614337 -2.7673219 2.822382 -0.59807464 -1.694052 1358 785664 0 -0.32917541 -4533050.8 0 -4533050.8 11808152 0.85133347 -0.52436273 -1.314497 2.5690311 0.4431867 0.260701 1359 785664 0 0.41270539 -4533050.8 0 -4533050.8 11808149 1.3973246 0.25936163 -0.41857007 2.4464028 -0.13533745 0.40172657 1360 785664 0 -0.77703977 -4533050.8 0 -4533050.8 11808154 -0.84956814 -0.72379427 -0.75775692 2.0040412 0.027873221 -1.0972647 1361 785664 0 -0.58622825 -4533050.8 0 -4533050.8 11808153 -1.5174069 -0.37250006 0.13122222 1.5275304 0.35175244 -0.85924169 1362 785664 0 0.10358197 -4533050.8 0 -4533050.8 11808150 -0.68799923 0.28202048 0.71672466 1.4176449 -0.20570789 -0.093003103 1363 785664 0 0.074139432 -4533050.8 0 -4533050.8 11808150 -0.49777251 0.20052217 0.51966864 1.3073611 0.24770235 0.26455488 1364 785664 0 -0.2217669 -4533050.8 0 -4533050.8 11808152 0.051523504 -0.2911354 -0.4256888 0.87454552 -0.10393115 0.16097998 1365 785664 0 0.029358419 -4533050.8 0 -4533050.8 11808151 0.366337 -0.050481019 -0.22778073 0.78872153 0.059930209 0.0044799058 1366 785664 0 0.090010266 -4533050.8 0 -4533050.8 11808150 0.26876454 0.061426306 -0.060160053 0.65961597 -0.26593294 -0.21220126 1367 785664 0 0.060127376 -4533050.8 0 -4533050.8 11808151 -0.086311741 0.13167206 0.13502181 0.40194353 -0.066120918 -0.16322829 1368 785664 0 0.013761256 -4533050.8 0 -4533050.8 11808151 -0.11246117 0.075419855 0.078325078 0.38971918 0.044616863 -0.032105012 1369 785664 0 0.0059281063 -4533050.8 0 -4533050.8 11808151 -0.11066281 0.063010905 0.06543622 0.38366424 0.024710971 -0.019144662 1370 785664 0 0.0059281063 -4533050.8 0 -4533050.8 11808151 -0.11066281 0.063010905 0.06543622 0.38366424 0.024710971 -0.019144662 Loop time of 233.691 on 4 procs for 31 steps with 785664 atoms 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4533050.63029502 -4533050.77325232 -4533050.77325232 Force two-norm initial, final = 2014.81 2.3900816 Force max component initial, final = 1658.2041 1.8782739 Final line search alpha, max atom move = 1.6247672e-09 3.0517578e-09 Iterations, force evaluations = 31 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.44 | 207.61 | 219.32 | 70.9 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.5083 | 21.254 | 37.439 | 222.1 | 9.10 Output | 0.067778 | 0.068104 | 0.069036 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.761 | | | 2.04 Nlocal: 196416 ave 196448 max 196384 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 61122.5 ave 61267 max 60979 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.53195e+07 ave 1.53225e+07 max 1.53165e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 61277952 Ave neighs/atom = 77.995112 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 1:49:26