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 (163.8914 243.96918 49.798558) with tilt (0 -0.37898636 0) 1 by 2 by 1 MPI processor grid reading atoms ... 182400 atoms reading velocities ... 182400 velocities read_data CPU = 0.676 seconds Changing box ... triclinic box = (0 0 0) to (163.8914 243.96918 49.798558) with tilt (0 -0.37898636 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_020840179467_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 = 51 76 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 68.56 | 68.56 | 68.56 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 182400 0 442.4897 -811574.33 0 -811574.33 1991167.9 698.91339 380.99228 247.56344 233.90389 -3.4146758 -1.2714402 1 182400 0 432.46116 -811575.83 0 -811575.83 1991167.9 694.28189 370.33414 232.76745 240.79949 -3.496195 -1.4641472 2 182400 0 427.99728 -811576.71 0 -811576.71 1991167.9 690.34251 363.85162 229.79771 243.27905 -2.8367517 -2.4351297 3 182400 0 421.54224 -811577.72 0 -811577.72 1991167.9 688.70152 353.70987 222.21534 250.029 -1.44319 -3.4975082 4 182400 0 418.05745 -811578.42 0 -811578.42 1991167.9 685.88409 346.5313 221.75695 251.22363 -0.070473677 -4.3548368 5 182400 0 415.77338 -811579 0 -811579 1991167.9 681.90755 343.11052 222.30207 249.24516 0.47329696 -4.6004728 6 182400 0 414.01151 -811579.47 0 -811579.47 1991167.9 680.21604 337.88289 223.93561 246.22768 1.1348921 -4.5020819 7 182400 0 411.84315 -811579.71 0 -811579.71 1991167.9 681.13461 332.10687 222.28797 245.21416 2.5183479 -4.3921738 8 182400 0 406.92965 -811580.31 0 -811580.31 1991167.9 683.57413 321.63267 215.58216 248.13143 4.993981 -3.9652258 9 182400 0 403.10241 -811580.71 0 -811580.71 1991167.9 684.92719 313.51561 210.86442 250.81987 6.770222 -3.8461558 10 182400 0 401.053 -811581.18 0 -811581.18 1991167.9 684.74656 306.67717 211.73527 251.21204 7.8987852 -3.9517122 11 182400 0 400.10139 -811581.37 0 -811581.37 1991167.9 684.39206 303.31219 212.5999 251.54072 8.1521676 -4.1991744 12 182400 0 398.66622 -811581.59 0 -811581.59 1991167.9 685.24862 299.41239 211.33764 252.48367 7.9314041 -4.35094 13 182400 0 398.19542 -811581.71 0 -811581.71 1991167.9 685.23489 297.55705 211.79431 252.06343 7.5853486 -4.3524916 14 182400 0 397.53596 -811581.82 0 -811581.82 1991167.9 685.96794 295.13141 211.50851 251.74826 7.133327 -4.3625482 15 182400 0 396.62596 -811581.96 0 -811581.96 1991167.9 687.05335 291.49648 211.32805 251.57236 6.4951502 -4.1983634 16 182400 0 395.82383 -811582.08 0 -811582.08 1991167.9 688.7714 287.66353 211.03656 251.73515 6.1756683 -3.9006318 17 182400 0 395.04784 -811582.17 0 -811582.17 1991167.9 690.08946 284.89594 210.15812 252.2697 6.1409988 -3.6393477 18 182400 0 394.67146 -811582.25 0 -811582.25 1991167.9 690.41701 283.46402 210.13334 252.57952 6.1394409 -3.4957249 19 182400 0 394.05414 -811582.33 0 -811582.33 1991167.9 691.2964 281.48308 209.38293 253.26596 6.1060836 -3.4368623 20 182400 0 393.36832 -811582.4 0 -811582.4 1991167.9 691.98617 279.39019 208.7286 254.04876 6.0961133 -3.3586214 21 182400 0 392.49073 -811582.46 0 -811582.46 1991167.9 693.06553 276.29807 208.10858 255.06393 6.0560351 -3.4650889 22 182400 0 391.48627 -811582.5 0 -811582.5 1991167.9 694.4833 272.76572 207.20978 256.38182 6.0525903 -3.4983237 23 182400 0 390.68733 -811582.57 0 -811582.57 1991167.9 694.9999 270.67638 206.38569 256.98428 6.0667201 -3.4906717 24 182400 0 389.93716 -811582.65 0 -811582.65 1991167.9 696.0126 267.61345 206.18544 257.35461 6.0954393 -3.6469712 25 182400 0 389.72887 -811582.69 0 -811582.69 1991167.9 696.02615 266.74758 206.41287 257.28815 6.1086045 -3.77189 26 182400 0 389.43491 -811582.73 0 -811582.73 1991167.9 696.26582 265.73973 206.29918 257.37001 6.1169621 -3.9587728 27 182400 0 389.13122 -811582.76 0 -811582.76 1991167.9 696.99588 264.18243 206.21535 257.62779 6.1952769 -4.31378 28 182400 0 388.97941 -811582.79 0 -811582.79 1991167.9 697.36175 263.12632 206.45015 257.8456 6.273191 -4.6240462 29 182400 0 388.66196 -811582.82 0 -811582.82 1991167.9 698.19867 261.55672 206.23049 258.32886 6.3468386 -5.0265636 30 182400 0 387.8632 -811582.89 0 -811582.89 1991167.9 700.69707 256.99765 205.89488 259.94161 6.6581432 -6.284915 31 182400 0 387.25551 -811582.96 0 -811582.96 1991167.9 702.06077 253.6878 206.01797 261.33098 6.8868697 -7.2258946 32 182400 0 386.58473 -811583.02 0 -811583.02 1991167.9 702.84621 251.73398 205.174 262.24897 6.8921372 -7.5316094 33 182400 0 385.98323 -811583.05 0 -811583.05 1991167.9 703.70748 249.51002 204.73221 263.06991 6.9862141 -7.8172849 34 182400 0 385.19745 -811583.12 0 -811583.12 1991167.9 704.14862 246.95392 204.48981 263.73586 7.0363131 -8.0876574 35 182400 0 384.55302 -811583.15 0 -811583.15 1991167.9 704.84434 245.19011 203.6246 264.35034 7.0044971 -8.2254205 36 182400 0 384.3099 -811583.17 0 -811583.17 1991167.9 705.26244 244.13675 203.53052 264.63015 7.0277194 -8.3007212 37 182400 0 384.30101 -811583.19 0 -811583.19 1991167.9 705.15495 243.97098 203.7771 264.55923 7.0355961 -8.3110717 38 182400 0 384.17805 -811583.19 0 -811583.19 1991167.9 705.26766 243.65315 203.61333 264.6471 7.0128569 -8.3309506 39 182400 0 384.12171 -811583.2 0 -811583.2 1991167.9 705.41314 243.22685 203.72514 264.75616 7.0271035 -8.3417214 40 182400 0 383.85144 -811583.22 0 -811583.22 1991167.9 706.01731 241.94496 203.59205 265.22158 7.0188688 -8.3309059 41 182400 0 383.51037 -811583.24 0 -811583.24 1991167.9 706.7372 240.42413 203.36979 265.70932 7.0648893 -8.2646727 42 182400 0 382.84415 -811583.28 0 -811583.28 1991167.9 708.19154 236.84209 203.49883 266.74816 7.1113353 -8.0151402 43 182400 0 381.99256 -811583.34 0 -811583.34 1991167.9 710.12375 232.46035 203.39359 268.28724 7.2043616 -7.6569742 44 182400 0 381.29438 -811583.39 0 -811583.39 1991167.9 711.0515 230.25611 202.57553 269.32559 7.2376341 -7.4542562 45 182400 0 380.9106 -811583.41 0 -811583.41 1991167.9 711.4652 228.92937 202.33723 269.91181 7.1093573 -7.3196938 46 182400 0 380.20787 -811583.44 0 -811583.44 1991167.9 712.50295 226.33219 201.78847 270.97528 6.9697754 -6.9655423 47 182400 0 379.91207 -811583.47 0 -811583.47 1991167.9 712.75126 225.56376 201.4212 271.2034 6.9755977 -6.8577808 48 182400 0 379.8473 -811583.48 0 -811583.48 1991167.9 712.68766 225.35274 201.50149 271.17194 6.9308989 -6.8410574 49 182400 0 379.90071 -811583.49 0 -811583.49 1991167.9 712.57555 225.37242 201.75414 271.05836 6.9251429 -6.8333988 50 182400 0 379.83539 -811583.49 0 -811583.49 1991167.9 712.57647 225.24959 201.68012 271.00447 6.9182201 -6.8121869 51 182400 0 379.80458 -811583.5 0 -811583.5 1991167.9 712.54658 225.16753 201.69965 270.99475 6.9122135 -6.7781088 52 182400 0 379.74793 -811583.5 0 -811583.5 1991167.9 712.58206 225.03312 201.62861 271.0226 6.9028792 -6.7220478 53 182400 0 379.63992 -811583.51 0 -811583.51 1991167.9 712.58054 224.80159 201.53765 271.04305 6.8756729 -6.5619639 54 182400 0 379.39406 -811583.53 0 -811583.53 1991167.9 712.6526 224.1385 201.39108 271.08782 6.8000686 -6.0110846 55 182400 0 379.10959 -811583.55 0 -811583.55 1991167.9 712.64448 223.44251 201.24179 271.13343 6.6581235 -5.3024261 56 182400 0 378.60797 -811583.57 0 -811583.57 1991167.9 712.57098 222.21324 201.03969 271.20107 6.4107814 -3.5190765 57 182400 0 378.23927 -811583.58 0 -811583.58 1991167.9 712.64601 221.19632 200.87547 271.32365 6.1578667 -1.942596 58 182400 0 377.93445 -811583.61 0 -811583.61 1991167.9 712.74382 220.44141 200.61814 271.51117 5.9610547 -1.1351588 59 182400 0 377.63937 -811583.63 0 -811583.63 1991167.9 712.94992 219.72042 200.24775 271.77457 5.852827 -0.41357119 60 182400 0 377.33649 -811583.65 0 -811583.65 1991167.9 713.029 219.06045 199.92003 271.92442 5.7053955 0.3732473 61 182400 0 377.05423 -811583.68 0 -811583.68 1991167.9 713.06329 218.35218 199.74723 271.98626 5.5096514 1.3662114 62 182400 0 376.93783 -811583.69 0 -811583.69 1991167.9 713.08885 218.03317 199.69147 272.07297 5.4554157 1.8616623 63 182400 0 376.83591 -811583.71 0 -811583.71 1991167.9 713.10884 217.7747 199.62418 272.15293 5.3669924 2.3590865 64 182400 0 376.75521 -811583.72 0 -811583.72 1991167.9 713.12202 217.50243 199.64117 272.23622 5.3267234 3.0005127 65 182400 0 376.62145 -811583.73 0 -811583.73 1991167.9 713.16488 217.15918 199.54029 272.40578 5.24968 3.6409775 66 182400 0 376.50675 -811583.74 0 -811583.74 1991167.9 713.29493 216.8594 199.36591 272.55196 5.218111 4.0178358 67 182400 0 376.36355 -811583.74 0 -811583.74 1991167.9 713.55702 216.35266 199.18099 272.78323 5.157277 4.683588 68 182400 0 376.29963 -811583.75 0 -811583.75 1991167.9 713.61507 216.12637 199.15744 272.85838 5.1180468 4.9996423 69 182400 0 376.28276 -811583.75 0 -811583.75 1991167.9 713.54467 216.11 199.19362 272.82745 5.1054706 5.0755816 70 182400 0 376.28465 -811583.75 0 -811583.75 1991167.9 713.51349 216.10062 199.23984 272.82413 5.0943967 5.0943348 71 182400 0 376.26227 -811583.76 0 -811583.76 1991167.9 713.55053 216.03264 199.20364 272.87882 5.091225 5.0811027 72 182400 0 376.18692 -811583.76 0 -811583.76 1991167.9 713.56008 215.89064 199.11004 272.96307 5.0810879 5.0460846 73 182400 0 376.07944 -811583.76 0 -811583.76 1991167.9 713.53635 215.64674 199.05523 273.07317 5.0670929 4.983272 74 182400 0 376.04876 -811583.77 0 -811583.77 1991167.9 713.5504 215.5 199.09588 273.10642 5.0684385 4.963298 75 182400 0 375.99023 -811583.77 0 -811583.77 1991167.9 713.56555 215.33096 199.07417 273.16052 5.0726411 4.9667163 76 182400 0 375.93392 -811583.78 0 -811583.78 1991167.9 713.51177 215.20793 199.08207 273.22465 5.0781538 5.0083391 77 182400 0 375.85319 -811583.78 0 -811583.78 1991167.9 713.50498 215.01355 199.04103 273.34306 5.0800708 5.0831047 78 182400 0 375.75933 -811583.79 0 -811583.79 1991167.9 713.57616 214.80817 198.89364 273.47736 5.0702152 5.1643503 79 182400 0 375.65654 -811583.79 0 -811583.79 1991167.9 713.6247 214.55452 198.7904 273.63477 5.0484592 5.3331576 80 182400 0 375.53919 -811583.8 0 -811583.8 1991167.9 713.55678 214.2746 198.78619 273.71434 5.0119419 5.5916311 81 182400 0 375.32624 -811583.81 0 -811583.81 1991167.9 713.52511 213.80685 198.64676 273.8012 4.9457127 6.0027985 82 182400 0 375.24038 -811583.82 0 -811583.82 1991167.9 713.54765 213.6062 198.5673 273.86217 4.9242018 6.1441121 83 182400 0 375.23521 -811583.82 0 -811583.82 1991167.9 713.55473 213.59425 198.55666 273.8792 4.9232032 6.1623909 84 182400 0 375.21701 -811583.82 0 -811583.82 1991167.9 713.56869 213.57666 198.50567 273.88764 4.9159188 6.2104154 85 182400 0 375.19881 -811583.83 0 -811583.83 1991167.9 713.52287 213.58075 198.49282 273.83529 4.8963904 6.3464048 86 182400 0 375.10933 -811583.83 0 -811583.83 1991167.9 713.52358 213.51853 198.28589 273.75202 4.8291339 6.7410903 87 182400 0 375.05092 -811583.84 0 -811583.84 1991167.9 713.47699 213.49319 198.18259 273.63703 4.751929 7.2013299 88 182400 0 374.97239 -811583.84 0 -811583.84 1991167.9 713.35864 213.50829 198.05023 273.4506 4.630742 7.889642 89 182400 0 374.79536 -811583.85 0 -811583.85 1991167.9 713.12469 213.56103 197.70036 273.1016 4.3782407 9.3606228 90 182400 0 374.66869 -811583.86 0 -811583.86 1991167.9 712.94395 213.55811 197.50401 272.99084 4.2607292 10.164226 91 182400 0 374.57046 -811583.87 0 -811583.87 1991167.9 712.82749 213.51588 197.36801 272.92988 4.2062694 10.61545 92 182400 0 374.50376 -811583.88 0 -811583.88 1991167.9 712.74892 213.42557 197.3368 272.8863 4.2264728 10.660744 93 182400 0 374.4058 -811583.89 0 -811583.89 1991167.9 712.5125 213.23789 197.46703 272.88767 4.2961529 10.581634 94 182400 0 374.27998 -811583.9 0 -811583.9 1991167.9 712.42724 213.02423 197.38846 272.97081 4.3447094 10.493756 95 182400 0 374.23987 -811583.9 0 -811583.9 1991167.9 712.44803 212.96669 197.30488 273.017 4.3370914 10.470305 96 182400 0 374.23587 -811583.91 0 -811583.91 1991167.9 712.39159 212.9643 197.35173 273.05744 4.3201141 10.421399 97 182400 0 374.19113 -811583.91 0 -811583.91 1991167.9 712.39967 212.90339 197.27032 273.13353 4.3055399 10.355502 98 182400 0 374.16436 -811583.91 0 -811583.91 1991167.9 712.35167 212.84902 197.29238 273.20082 4.2903708 10.258045 99 182400 0 374.1245 -811583.91 0 -811583.91 1991167.9 712.32987 212.72088 197.32275 273.27272 4.296911 10.160632 100 182400 0 373.98338 -811583.92 0 -811583.92 1991167.9 712.38934 212.36236 197.19846 273.47189 4.3346622 9.960836 101 182400 0 373.95115 -811583.92 0 -811583.92 1991167.9 712.39687 212.29555 197.16102 273.51204 4.3431945 9.9289397 102 182400 0 373.96255 -811583.92 0 -811583.92 1991167.9 712.35308 212.31224 197.22235 273.52295 4.3402966 9.9312381 103 182400 0 373.95006 -811583.92 0 -811583.92 1991167.9 712.36169 212.29414 197.19434 273.54823 4.3430575 9.9381904 104 182400 0 373.93485 -811583.92 0 -811583.92 1991167.9 712.38349 212.25222 197.16883 273.57389 4.3434801 9.9568843 105 182400 0 373.91819 -811583.93 0 -811583.93 1991167.9 712.38335 212.18585 197.18537 273.59918 4.3470461 10.001198 106 182400 0 373.89434 -811583.93 0 -811583.93 1991167.9 712.36337 212.12239 197.19725 273.60447 4.347901 10.041959 107 182400 0 373.85712 -811583.93 0 -811583.93 1991167.9 712.40129 212.04014 197.12994 273.62939 4.346674 10.069997 108 182400 0 373.71205 -811583.93 0 -811583.93 1991167.9 712.52731 211.61852 196.9903 273.76786 4.326796 10.23745 109 182400 0 373.55281 -811583.94 0 -811583.94 1991167.9 712.66105 211.22266 196.77473 273.92234 4.3026244 10.391501 110 182400 0 373.40881 -811583.95 0 -811583.95 1991167.9 712.66114 211.01675 196.54854 274.01701 4.2826826 10.482016 111 182400 0 373.39401 -811583.95 0 -811583.95 1991167.9 712.53263 211.00471 196.64469 274.00409 4.271414 10.537793 112 182400 0 373.40927 -811583.95 0 -811583.95 1991167.9 712.477 211.02217 196.72863 273.99423 4.2677072 10.53612 113 182400 0 373.37961 -811583.96 0 -811583.96 1991167.9 712.49903 210.99688 196.64291 274.03615 4.2698799 10.525917 114 182400 0 373.38288 -811583.96 0 -811583.96 1991167.9 712.44111 211.02839 196.67913 274.03387 4.273649 10.507856 115 182400 0 373.40359 -811583.96 0 -811583.96 1991167.9 712.36433 211.06712 196.77933 273.97099 4.2739351 10.502875 116 182400 0 373.37255 -811583.96 0 -811583.96 1991167.9 712.3643 211.03329 196.72006 273.95147 4.283832 10.503544 117 182400 0 373.29229 -811583.96 0 -811583.96 1991167.9 712.37771 210.91278 196.58638 273.94929 4.2999011 10.515368 118 182400 0 373.28954 -811583.96 0 -811583.96 1991167.9 712.30666 210.91621 196.64575 273.90958 4.2974513 10.523315 119 182400 0 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-811584.38 1991167.9 706.99424 197.56566 184.83618 273.83695 3.8303298 13.725536 506 182400 0 363.13206 -811584.38 0 -811584.38 1991167.9 706.99385 197.56633 184.836 273.83646 3.8306927 13.725486 507 182400 0 363.13206 -811584.38 0 -811584.38 1991167.9 706.99323 197.56833 184.83461 273.83482 3.8306947 13.724194 508 182400 0 363.13212 -811584.38 0 -811584.38 1991167.9 706.99245 197.5705 184.83339 273.83258 3.8314651 13.722767 509 182400 0 363.13191 -811584.38 0 -811584.38 1991167.9 706.99042 197.57431 184.831 273.82685 3.8315044 13.718048 510 182400 0 363.13103 -811584.38 0 -811584.38 1991167.9 706.99038 197.57482 184.82789 273.82328 3.8320006 13.714785 511 182400 0 363.13023 -811584.38 0 -811584.38 1991167.9 706.99092 197.5736 184.82615 273.82122 3.8316791 13.712863 512 182400 0 363.12896 -811584.38 0 -811584.38 1991167.9 706.99082 197.57163 184.82444 273.81868 3.8319708 13.711234 513 182400 0 363.12629 -811584.38 0 -811584.38 1991167.9 706.99027 197.56731 184.8213 273.81554 3.8312925 13.708854 514 182400 0 363.12397 -811584.38 0 -811584.38 1991167.9 706.99053 197.56333 184.81805 273.81387 3.8310847 13.707751 515 182400 0 363.12373 -811584.38 0 -811584.38 1991167.9 706.99131 197.56291 184.81698 273.81545 3.8314692 13.709221 516 182400 0 363.12355 -811584.38 0 -811584.38 1991167.9 706.99106 197.56332 184.81626 273.81824 3.8312574 13.711528 517 182400 0 363.12356 -811584.38 0 -811584.38 1991167.9 706.98996 197.56389 184.81684 273.81872 3.8314563 13.712196 518 182400 0 363.12339 -811584.38 0 -811584.38 1991167.9 706.98934 197.56368 184.81714 273.81901 3.8314294 13.712346 519 182400 0 363.12242 -811584.38 0 -811584.38 1991167.9 706.98909 197.56205 184.81612 273.82007 3.8314369 13.712625 520 182400 0 363.11874 -811584.38 0 -811584.38 1991167.9 706.98917 197.55444 184.81261 273.82463 3.831563 13.71507 521 182400 0 363.1176 -811584.38 0 -811584.38 1991167.9 706.98867 197.55209 184.81203 273.82614 3.831195 13.716108 522 182400 0 363.11735 -811584.38 0 -811584.38 1991167.9 706.98794 197.55182 184.81228 273.8265 3.8311762 13.716991 523 182400 0 363.117 -811584.38 0 -811584.38 1991167.9 706.98858 197.55099 184.81143 273.82702 3.8309515 13.71764 524 182400 0 363.11643 -811584.38 0 -811584.38 1991167.9 706.98847 197.55026 184.81057 273.82766 3.8310736 13.718604 525 182400 0 363.11625 -811584.38 0 -811584.38 1991167.9 706.98762 197.55029 184.81083 273.82751 3.8310614 13.718727 526 182400 0 363.11541 -811584.38 0 -811584.38 1991167.9 706.98615 197.54934 184.81072 273.82729 3.8311272 13.719088 527 182400 0 363.1105 -811584.38 0 -811584.38 1991167.9 706.98555 197.54203 184.80392 273.8287 3.830891 13.719546 528 182400 0 363.10678 -811584.38 0 -811584.38 1991167.9 706.98629 197.53589 184.79817 273.82969 3.8309576 13.719837 529 182400 0 363.09933 -811584.38 0 -811584.38 1991167.9 706.98599 197.52311 184.7889 273.8307 3.8299502 13.720957 530 182400 0 363.09116 -811584.38 0 -811584.38 1991167.9 706.98494 197.51022 184.77832 273.83284 3.8294098 13.721836 531 182400 0 363.07197 -811584.38 0 -811584.38 1991167.9 706.97979 197.48368 184.75243 273.83879 3.830956 13.723789 532 182400 0 363.05133 -811584.38 0 -811584.38 1991167.9 706.96926 197.45602 184.72871 273.84217 3.8313044 13.72653 533 182400 0 363.03828 -811584.38 0 -811584.38 1991167.9 706.96331 197.43814 184.71337 273.84278 3.8321513 13.728691 534 182400 0 363.01652 -811584.38 0 -811584.38 1991167.9 706.96078 197.40687 184.68192 273.84597 3.8312093 13.730237 535 182400 0 362.99414 -811584.38 0 -811584.38 1991167.9 706.95764 197.37493 184.64985 273.84923 3.8303847 13.732119 536 182400 0 362.98782 -811584.38 0 -811584.38 1991167.9 706.95374 197.36722 184.64249 273.84948 3.8304224 13.732427 537 182400 0 362.98666 -811584.38 0 -811584.38 1991167.9 706.95127 197.36707 184.64164 273.84911 3.8304108 13.731293 538 182400 0 362.9866 -811584.38 0 -811584.38 1991167.9 706.95028 197.36791 184.6416 273.84837 3.8313571 13.730463 539 182400 0 362.98666 -811584.38 0 -811584.38 1991167.9 706.94982 197.3685 184.64165 273.84758 3.8312537 13.729492 540 182400 0 362.98667 -811584.38 0 -811584.38 1991167.9 706.9501 197.3686 184.64131 273.84656 3.8311135 13.728944 541 182400 0 362.98676 -811584.38 0 -811584.38 1991167.9 706.95026 197.36899 184.64104 273.84505 3.8310907 13.728096 542 182400 0 362.98694 -811584.38 0 -811584.38 1991167.9 706.95044 197.36992 184.64045 273.84204 3.8307623 13.726389 543 182400 0 362.98744 -811584.38 0 -811584.38 1991167.9 706.95009 197.37342 184.63881 273.83382 3.8310722 13.721732 544 182400 0 362.98763 -811584.38 0 -811584.38 1991167.9 706.95002 197.37489 184.63799 273.8305 3.8310055 13.71974 545 182400 0 362.98765 -811584.38 0 -811584.38 1991167.9 706.9501 197.37501 184.63783 273.83069 3.8307201 13.719703 546 182400 0 362.98771 -811584.38 0 -811584.38 1991167.9 706.95001 197.37527 184.63783 273.83082 3.8307497 13.719746 547 182400 0 362.9878 -811584.38 0 -811584.38 1991167.9 706.94969 197.37575 184.63796 273.83095 3.8310796 13.719856 548 182400 0 362.98786 -811584.38 0 -811584.38 1991167.9 706.94934 197.37629 184.63796 273.83115 3.8312073 13.719897 549 182400 0 362.98786 -811584.38 0 -811584.38 1991167.9 706.94925 197.37647 184.63786 273.83126 3.8310155 13.719866 550 182400 0 362.98789 -811584.38 0 -811584.38 1991167.9 706.94908 197.37676 184.63782 273.83138 3.8310169 13.719913 551 182400 0 362.98789 -811584.38 0 -811584.38 1991167.9 706.94898 197.37686 184.63781 273.83141 3.8311191 13.719944 552 182400 0 362.98781 -811584.38 0 -811584.38 1991167.9 706.94883 197.37695 184.63765 273.83145 3.8312233 13.719941 553 182400 0 362.98727 -811584.38 0 -811584.38 1991167.9 706.94813 197.37724 184.63646 273.83161 3.8310755 13.719886 554 182400 0 362.98672 -811584.38 0 -811584.38 1991167.9 706.94722 197.37758 184.63535 273.83168 3.8312777 13.719909 555 182400 0 362.9866 -811584.38 0 -811584.38 1991167.9 706.94709 197.37745 184.63526 273.83156 3.8314621 13.719874 556 182400 0 362.98598 -811584.38 0 -811584.38 1991167.9 706.94725 197.37605 184.63463 273.83086 3.8312568 13.719543 557 182400 0 362.98574 -811584.38 0 -811584.38 1991167.9 706.94743 197.37535 184.63443 273.83052 3.8311687 13.719543 558 182400 0 362.98484 -811584.38 0 -811584.38 1991167.9 706.94792 197.37359 184.63301 273.83035 3.8310416 13.719665 559 182400 0 362.9838 -811584.38 0 -811584.38 1991167.9 706.9487 197.37135 184.63134 273.82997 3.8307652 13.71973 560 182400 0 362.97996 -811584.38 0 -811584.38 1991167.9 706.94723 197.36571 184.62695 273.8277 3.8307351 13.719684 561 182400 0 362.9733 -811584.38 0 -811584.38 1991167.9 706.94463 197.35673 184.61855 273.82543 3.8305588 13.719237 562 182400 0 362.96588 -811584.38 0 -811584.38 1991167.9 706.94416 197.34617 184.6073 273.82548 3.8307455 13.719447 563 182400 0 362.96425 -811584.38 0 -811584.38 1991167.9 706.94457 197.34362 184.60456 273.82626 3.8304612 13.71989 564 182400 0 362.96232 -811584.38 0 -811584.38 1991167.9 706.94387 197.34197 184.60112 273.82763 3.8302494 13.719891 565 182400 0 362.96139 -811584.38 0 -811584.38 1991167.9 706.94129 197.3424 184.60048 273.8282 3.830794 13.720098 566 182400 0 362.96046 -811584.38 0 -811584.38 1991167.9 706.93872 197.34258 184.60007 273.82911 3.8308277 13.719996 567 182400 0 362.95956 -811584.38 0 -811584.38 1991167.9 706.93849 197.34165 184.59853 273.83005 3.8311381 13.720022 568 182400 0 362.95925 -811584.38 0 -811584.38 1991167.9 706.93891 197.34105 184.59779 273.83028 3.8312678 13.720084 569 182400 0 362.95895 -811584.38 0 -811584.38 1991167.9 706.93942 197.34023 184.59721 273.8304 3.8310275 13.720012 570 182400 0 362.95843 -811584.38 0 -811584.38 1991167.9 706.93973 197.33909 184.59648 273.83035 3.8310187 13.720015 571 182400 0 362.95796 -811584.38 0 -811584.38 1991167.9 706.93955 197.33814 184.5962 273.82998 3.8308573 13.719813 572 182400 0 362.95771 -811584.38 0 -811584.38 1991167.9 706.93958 197.33753 184.59601 273.82984 3.8308805 13.719797 573 182400 0 362.9569 -811584.38 0 -811584.38 1991167.9 706.93959 197.33594 184.59518 273.82981 3.8310188 13.719733 574 182400 0 362.9559 -811584.38 0 -811584.38 1991167.9 706.93958 197.33405 184.59407 273.82991 3.8311649 13.719718 575 182400 0 362.95557 -811584.38 0 -811584.38 1991167.9 706.93953 197.33353 184.59366 273.83011 3.8311271 13.719791 576 182400 0 362.95538 -811584.38 0 -811584.38 1991167.9 706.93929 197.33353 184.59332 273.83058 3.8309265 13.719835 577 182400 0 362.9553 -811584.38 0 -811584.38 1991167.9 706.93924 197.33352 184.59316 273.8307 3.8309272 13.719842 578 182400 0 362.95521 -811584.38 0 -811584.38 1991167.9 706.93919 197.33351 184.59293 273.8308 3.8310263 13.719847 579 182400 0 362.95511 -811584.38 0 -811584.38 1991167.9 706.93889 197.33369 184.59274 273.83097 3.8311653 13.719859 580 182400 0 362.95511 -811584.38 0 -811584.38 1991167.9 706.93871 197.33378 184.59285 273.831 3.8311162 13.719882 581 182400 0 362.95511 -811584.38 0 -811584.38 1991167.9 706.93871 197.33378 184.59285 273.831 3.8311162 13.719882 Loop time of 3515.28 on 2 procs for 581 steps with 182400 atoms 99.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -811574.329839101 -811584.383261965 -811584.383261965 Force two-norm initial, final = 6.7861304 0.0021591962 Force max component initial, final = 0.47350254 6.9407059e-05 Final line search alpha, max atom move = 0.001953125 1.3556066e-07 Iterations, force evaluations = 581 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3499.5 | 3502.2 | 3505 | 4.6 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.2461 | 9.0133 | 11.78 | 92.2 | 0.26 Output | 0.4917 | 0.50579 | 0.51989 | 2.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.539 | | | 0.10 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 48705.5 ave 48706 max 48705 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: 7.86198e+06 ave 7.86204e+06 max 7.86192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 15723960 Ave neighs/atom = 86.205921 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 = 51 76 16 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 : 581 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) = 69.06 | 69.06 | 69.06 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 581 182400 0 362.95511 -811584.38 0 -811584.38 1991167.9 706.93871 197.33378 184.59285 273.831 3.8311162 13.719882 582 182400 0 -108.73968 -811584.44 0 -811584.44 1991474.6 163.44153 -235.59477 -254.06579 271.56834 -7.0864962 -3.8658985 583 182400 0 -11.186313 -811584.5 0 -811584.5 1991411 99.420507 -52.521497 -80.457948 261.91103 25.132443 4.3464082 584 182400 0 3.3962622 -811584.51 0 -811584.51 1991401.5 92.700411 -28.285919 -54.225706 254.27309 -31.069437 -11.303957 585 182400 0 14.839565 -811584.53 0 -811584.53 1991394 27.37748 16.764647 0.37656758 222.26857 60.237483 29.955921 586 182400 0 5.7063462 -811584.55 0 -811584.55 1991399.9 -43.352249 34.023063 26.448225 188.50375 2.4247745 6.8040069 587 182400 0 -35.850571 -811584.56 0 -811584.56 1991426.9 -17.457713 -44.400773 -45.693226 138.34027 -34.666846 -41.206156 588 182400 0 -14.569343 -811584.57 0 -811584.57 1991413 27.81922 -36.021713 -35.505535 114.2412 18.601491 -10.774987 589 182400 0 29.824487 -811584.57 0 -811584.57 1991384.1 74.876132 8.0525178 6.5448105 92.704867 -9.3247672 15.78552 590 182400 0 -27.065399 -811584.58 0 -811584.58 1991421 -6.3370877 -33.462355 -41.396754 53.453792 4.8080752 11.022057 591 182400 0 -0.1604985 -811584.58 0 -811584.58 1991403.5 15.123533 -4.0017601 -11.603268 48.956996 -5.3645233 -2.2316627 592 182400 0 11.187433 -811584.58 0 -811584.58 1991396.1 19.652871 9.8054795 4.1039498 44.636598 9.8253303 -0.074174249 593 182400 0 4.8040085 -811584.58 0 -811584.58 1991400.3 -11.235135 11.798163 13.848998 27.042241 -4.5560123 -5.0350281 594 182400 0 -2.5865822 -811584.58 0 -811584.58 1991405.1 -19.997345 4.4863935 7.7512053 21.979586 3.2876262 1.4156413 595 182400 0 -3.5977274 -811584.58 0 -811584.58 1991405.7 -11.308653 -1.3383578 1.8538288 10.222228 -7.424751 2.1856734 596 182400 0 -0.43453756 -811584.58 0 -811584.58 1991403.7 -2.3101698 -0.84407878 1.8506359 4.1978663 -0.11096844 3.0986066 597 182400 0 0.17594444 -811584.58 0 -811584.58 1991403.3 -1.2475892 -0.12956287 1.9049854 3.9454637 -0.49153041 -0.61463108 598 182400 0 0.090310434 -811584.58 0 -811584.58 1991403.3 -0.98585378 -0.13684988 1.393635 3.7154882 0.444894 -0.50790571 599 182400 0 -0.37280397 -811584.58 0 -811584.58 1991403.6 -0.23561596 -0.33915507 -0.54364088 2.8262002 -0.968308 0.77555696 600 182400 0 -0.33364996 -811584.58 0 -811584.58 1991403.6 0.30278182 -0.19490219 -1.1088295 2.4031369 -0.6105275 1.0908885 601 182400 0 -0.00032718253 -811584.58 0 -811584.58 1991403.4 0.5455278 0.11341238 -0.65992173 2.3495353 0.258225 0.34843981 602 182400 0 -0.00032718253 -811584.58 0 -811584.58 1991403.4 0.5455278 0.11341238 -0.65992173 2.3495353 0.258225 0.34843981 Loop time of 138.704 on 2 procs for 21 steps with 182400 atoms 99.1% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -811584.383261966 -811584.583552432 -811584.583552432 Force two-norm initial, final = 969.85902 3.0834583 Force max component initial, final = 878.57592 1.9619082 Final line search alpha, max atom move = 7.1027587e-10 1.3934961e-09 Iterations, force evaluations = 21 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.29 | 137.46 | 137.64 | 1.5 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16442 | 0.34027 | 0.51612 | 30.1 | 0.25 Output | 0.014846 | 0.01512 | 0.015395 | 0.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8849 | | | 0.64 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 48687 ave 48689 max 48685 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: 7.8598e+06 ave 7.8598e+06 max 7.8598e+06 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719600 Ave neighs/atom = 86.182018 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 1:00:58