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 (278.27577 420.67692 83.099274) with tilt (0 -0.41434265 0) 2 by 2 by 1 MPI processor grid reading atoms ... 647280 atoms reading velocities ... 647280 velocities read_data CPU = 2.180 seconds Changing box ... triclinic box = (0 0 0) to (278.27577 420.67692 83.099274) with tilt (0 -0.41434265 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_500121566391_004#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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 106 159 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 86.61 | 86.66 | 86.7 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 647280 0 151.08299 -3734403 0 -3734403 9727949.7 279.69456 138.42762 35.126797 107.85671 5.7201277 0.30567273 1 647280 0 144.52621 -3734409.7 0 -3734409.7 9727949.7 276.01592 129.89347 27.669251 112.77808 5.5871519 -0.8433153 2 647280 0 144.53467 -3734417.3 0 -3734417.3 9727949.7 274.01956 128.19065 31.393801 110.72966 2.604961 -4.8600771 3 647280 0 149.39298 -3734420.9 0 -3734420.9 9727949.7 277.89035 132.56708 37.721519 107.66293 2.3352462 -5.313605 4 647280 0 151.57451 -3734423.3 0 -3734423.3 9727949.7 278.44914 134.88205 41.392337 105.15648 -0.2015374 -5.5954376 5 647280 0 149.24945 -3734424.6 0 -3734424.6 9727949.7 276.11247 131.88007 39.755815 106.0146 -0.95186941 -6.099264 6 647280 0 146.82774 -3734425.8 0 -3734425.8 9727949.7 275.37015 128.00032 37.112741 105.98263 -0.59615557 -3.9148502 7 647280 0 145.14724 -3734426.8 0 -3734426.8 9727949.7 273.89013 124.69783 36.853752 105.45936 -1.7878895 -2.290447 8 647280 0 146.52825 -3734427.6 0 -3734427.6 9727949.7 274.38938 126.13228 39.063105 105.42553 -2.1617101 -2.089269 9 647280 0 148.04508 -3734428.4 0 -3734428.4 9727949.7 276.42658 127.28857 40.42008 103.68 -2.503641 -1.5064419 10 647280 0 147.61338 -3734429.4 0 -3734429.4 9727949.7 274.66867 127.28092 40.890533 101.63757 -3.6424458 -2.0880697 11 647280 0 145.2114 -3734430.3 0 -3734430.3 9727949.7 271.84522 124.51394 39.275036 102.02761 -3.2888147 -1.4612258 12 647280 0 142.40234 -3734431 0 -3734431 9727949.7 270.18988 120.54851 36.468626 101.9208 -3.5134378 -1.4365779 13 647280 0 141.6377 -3734431.5 0 -3734431.5 9727949.7 269.57015 120.17229 35.17065 101.19822 -5.3308003 -2.3612267 14 647280 0 141.08787 -3734432 0 -3734432 9727949.7 268.15364 120.1612 34.948754 101.79138 -7.8026648 -3.6477112 15 647280 0 140.98358 -3734433.3 0 -3734433.3 9727949.7 268.61855 119.8092 34.52301 101.51515 -9.8222389 -5.3391956 16 647280 0 139.57885 -3734434.5 0 -3734434.5 9727949.7 267.87445 117.47056 33.391546 101.0161 -11.03656 -7.2890928 17 647280 0 137.89749 -3734435 0 -3734435 9727949.7 265.47759 115.53218 32.682695 102.08461 -10.672825 -7.8261854 18 647280 0 137.77205 -3734435.3 0 -3734435.3 9727949.7 265.42588 115.3477 32.542581 102.08053 -10.37646 -7.8654259 19 647280 0 138.35468 -3734435.5 0 -3734435.5 9727949.7 266.005 115.95137 33.10766 102.02916 -10.303467 -7.6550777 20 647280 0 138.21226 -3734435.6 0 -3734435.6 9727949.7 265.09459 116.37583 33.166361 102.08413 -10.095538 -7.3925201 21 647280 0 138.2638 -3734435.8 0 -3734435.8 9727949.7 265.04895 116.33952 33.40294 102.02547 -9.9089756 -7.1305176 22 647280 0 138.15519 -3734435.9 0 -3734435.9 9727949.7 265.18426 115.97487 33.30642 102.02033 -9.8129277 -7.3574151 23 647280 0 137.90979 -3734436 0 -3734436 9727949.7 264.74487 115.78208 33.202424 102.15592 -9.4345534 -7.7157782 24 647280 0 137.23456 -3734436.1 0 -3734436.1 9727949.7 264.18323 114.82718 32.693262 102.37958 -9.0646264 -7.7284357 25 647280 0 137.57526 -3734436.3 0 -3734436.3 9727949.7 264.71417 114.82463 33.186979 102.58131 -9.4000132 -7.9008747 26 647280 0 137.64066 -3734436.4 0 -3734436.4 9727949.7 264.42067 115.11631 33.384986 102.70724 -9.3021353 -7.7854581 27 647280 0 137.25452 -3734436.5 0 -3734436.5 9727949.7 263.68411 114.93636 33.143098 102.76229 -9.0052103 -7.64251 28 647280 0 136.96636 -3734436.6 0 -3734436.6 9727949.7 263.37081 114.50328 33.025001 102.77944 -8.7772969 -7.7428999 29 647280 0 136.79014 -3734436.6 0 -3734436.6 9727949.7 263.2039 114.42407 32.742455 102.66042 -8.8594098 -7.9876296 30 647280 0 136.75407 -3734436.7 0 -3734436.7 9727949.7 263.385 114.19106 32.686129 102.53444 -8.8994427 -8.1878476 31 647280 0 136.51397 -3734436.7 0 -3734436.7 9727949.7 263.1272 113.75204 32.662665 102.52073 -8.9213738 -7.8731468 32 647280 0 136.24234 -3734436.8 0 -3734436.8 9727949.7 262.69139 113.6648 32.370826 102.38128 -9.3137808 -7.6230955 33 647280 0 136.60171 -3734436.9 0 -3734436.9 9727949.7 263.18404 114.02591 32.595181 102.31869 -9.9862719 -7.909992 34 647280 0 136.46982 -3734437 0 -3734437 9727949.7 263.21042 113.56657 32.632471 102.33549 -10.067862 -8.1636195 35 647280 0 135.90723 -3734437 0 -3734437 9727949.7 262.4829 113.08753 32.15125 102.37599 -9.7396965 -8.109923 36 647280 0 135.78817 -3734437.1 0 -3734437.1 9727949.7 262.38156 112.98801 31.994931 102.39774 -9.6133202 -7.9829715 37 647280 0 135.78296 -3734437.1 0 -3734437.1 9727949.7 262.44502 112.8517 32.052153 102.35474 -9.4774832 -7.915069 38 647280 0 135.56501 -3734437.1 0 -3734437.1 9727949.7 261.9068 112.7811 32.007116 102.45297 -9.1782716 -7.9251321 39 647280 0 135.37467 -3734437.2 0 -3734437.2 9727949.7 261.86763 112.27524 31.981132 102.34814 -8.746571 -7.7594567 40 647280 0 135.21276 -3734437.3 0 -3734437.3 9727949.7 261.678 112.11578 31.844489 102.4225 -8.6504736 -7.614589 41 647280 0 135.11102 -3734437.4 0 -3734437.4 9727949.7 261.28393 112.19548 31.853639 102.71175 -8.61504 -7.7086648 42 647280 0 135.42531 -3734437.4 0 -3734437.4 9727949.7 261.87959 112.40948 31.98685 102.62474 -8.9654985 -7.8684475 43 647280 0 135.35028 -3734437.5 0 -3734437.5 9727949.7 261.83908 112.31448 31.897297 102.75086 -9.5161816 -8.1201626 44 647280 0 134.88093 -3734437.5 0 -3734437.5 9727949.7 261.07027 111.9113 31.661213 102.94068 -9.5105257 -8.1829577 45 647280 0 134.87353 -3734437.6 0 -3734437.6 9727949.7 261.12335 111.83429 31.662959 102.80792 -9.4701633 -8.1495384 46 647280 0 134.84079 -3734437.6 0 -3734437.6 9727949.7 261.17687 111.74369 31.601828 102.73459 -9.3085042 -8.0520108 47 647280 0 134.71349 -3734437.6 0 -3734437.6 9727949.7 260.92375 111.60975 31.606978 102.58066 -9.2094713 -8.0597179 48 647280 0 134.46074 -3734437.6 0 -3734437.6 9727949.7 260.66199 111.29747 31.42276 102.39834 -8.9241883 -7.9226587 49 647280 0 134.4574 -3734437.7 0 -3734437.7 9727949.7 260.97974 111.09383 31.298639 102.2888 -8.9603305 -7.8278084 50 647280 0 134.27381 -3734437.7 0 -3734437.7 9727949.7 260.76014 110.90763 31.153661 102.39158 -9.2633059 -7.9453524 51 647280 0 134.0327 -3734437.8 0 -3734437.8 9727949.7 260.30767 110.75881 31.031638 102.55191 -9.3882412 -8.0452442 52 647280 0 134.15394 -3734437.8 0 -3734437.8 9727949.7 260.5188 110.84353 31.099476 102.48787 -9.3443442 -8.0109835 53 647280 0 134.09945 -3734437.8 0 -3734437.8 9727949.7 260.37008 110.82015 31.10811 102.55977 -9.2824436 -7.9998706 54 647280 0 134.19658 -3734437.8 0 -3734437.8 9727949.7 260.52369 110.86767 31.198394 102.48239 -9.1958302 -7.9934166 55 647280 0 133.99281 -3734437.9 0 -3734437.9 9727949.7 260.38606 110.57874 31.013623 102.54704 -9.1183808 -7.9195931 56 647280 0 133.99835 -3734437.9 0 -3734437.9 9727949.7 260.18876 110.62873 31.177566 102.66847 -9.3113687 -8.0517656 57 647280 0 133.57231 -3734438 0 -3734438 9727949.7 259.6179 110.25364 30.845375 102.99438 -9.2405706 -8.248234 58 647280 0 133.2683 -3734438.1 0 -3734438.1 9727949.7 259.40304 109.76133 30.640514 103.17856 -9.2412909 -8.3519442 59 647280 0 132.96504 -3734438.2 0 -3734438.2 9727949.7 259.07896 109.27681 30.539355 103.11234 -9.345599 -8.258156 60 647280 0 132.4908 -3734438.3 0 -3734438.3 9727949.7 258.51861 108.82919 30.124608 103.08759 -9.0804464 -8.1012176 61 647280 0 132.60722 -3734438.4 0 -3734438.4 9727949.7 258.8933 108.72752 30.200834 102.80638 -8.7763217 -8.1005318 62 647280 0 132.44277 -3734438.5 0 -3734438.5 9727949.7 258.49869 108.61894 30.210658 102.76272 -9.0529264 -8.1054114 63 647280 0 132.21969 -3734438.5 0 -3734438.5 9727949.7 258.12746 108.54274 29.988873 102.82448 -9.052139 -8.096444 64 647280 0 132.35068 -3734438.5 0 -3734438.5 9727949.7 258.35579 108.65145 30.044801 102.80318 -8.9843564 -8.0972818 65 647280 0 132.18493 -3734438.6 0 -3734438.6 9727949.7 258.20178 108.39752 29.955497 102.7789 -9.0348139 -8.072061 66 647280 0 132.21481 -3734438.6 0 -3734438.6 9727949.7 258.29634 108.40257 29.945516 102.83776 -9.1229424 -8.0729533 67 647280 0 132.22549 -3734438.6 0 -3734438.6 9727949.7 258.32065 108.43727 29.918536 102.78117 -9.2338006 -8.1116984 68 647280 0 132.15172 -3734438.6 0 -3734438.6 9727949.7 258.14938 108.36012 29.945651 102.86554 -9.2814635 -8.153454 69 647280 0 132.21007 -3734438.6 0 -3734438.6 9727949.7 258.1811 108.46699 29.982111 102.81356 -9.3391815 -8.2104054 70 647280 0 132.25781 -3734438.6 0 -3734438.6 9727949.7 258.27401 108.53376 29.965669 102.78144 -9.3310008 -8.1912334 71 647280 0 132.09476 -3734438.6 0 -3734438.6 9727949.7 258.13402 108.28285 29.86742 102.81748 -9.3214809 -8.1430448 72 647280 0 132.10925 -3734438.6 0 -3734438.6 9727949.7 258.2262 108.27622 29.825326 102.70058 -9.3386391 -8.1333585 73 647280 0 132.0976 -3734438.6 0 -3734438.6 9727949.7 258.22821 108.21688 29.847729 102.77133 -9.3238932 -8.1297249 74 647280 0 131.93186 -3734438.7 0 -3734438.7 9727949.7 258.00602 108.09658 29.692977 102.60077 -9.2679504 -8.0484499 75 647280 0 131.58316 -3734438.7 0 -3734438.7 9727949.7 257.62573 107.64662 29.477126 102.80477 -9.2274406 -8.001917 76 647280 0 131.4248 -3734438.8 0 -3734438.8 9727949.7 257.54616 107.52495 29.203294 102.41548 -9.0719768 -7.9304862 77 647280 0 130.70334 -3734438.9 0 -3734438.9 9727949.7 256.7797 106.35573 28.974586 102.76465 -9.1161374 -7.9167862 78 647280 0 129.99243 -3734439 0 -3734439 9727949.7 256.27998 105.25848 28.438844 102.64044 -9.3753153 -7.9765 79 647280 0 130.09901 -3734439.1 0 -3734439.1 9727949.7 256.54569 105.56402 28.187316 102.21835 -9.4402447 -8.0031957 80 647280 0 130.25353 -3734439.2 0 -3734439.2 9727949.7 256.44626 105.95592 28.358409 102.59897 -9.2949755 -7.988679 81 647280 0 130.1807 -3734439.3 0 -3734439.3 9727949.7 256.34199 105.92065 28.27945 102.49192 -9.3263748 -7.9936359 82 647280 0 130.19815 -3734439.3 0 -3734439.3 9727949.7 256.33615 105.89399 28.364317 102.61378 -9.3874703 -8.0349692 83 647280 0 130.32122 -3734439.3 0 -3734439.3 9727949.7 256.43918 106.13852 28.385961 102.49317 -9.3907401 -8.0353938 84 647280 0 130.3201 -3734439.3 0 -3734439.3 9727949.7 256.30096 106.04806 28.611295 102.94809 -9.4729904 -8.0911346 85 647280 0 130.33731 -3734439.3 0 -3734439.3 9727949.7 256.31155 106.06233 28.638058 102.98194 -9.4301562 -8.1156834 86 647280 0 130.43357 -3734439.3 0 -3734439.3 9727949.7 256.41758 106.31018 28.572964 102.74546 -9.419715 -8.1265856 87 647280 0 130.43028 -3734439.3 0 -3734439.3 9727949.7 256.38826 106.3046 28.597974 102.80681 -9.4104042 -8.1521344 88 647280 0 130.40008 -3734439.3 0 -3734439.3 9727949.7 256.34238 106.23851 28.619342 102.88972 -9.4051621 -8.1562565 89 647280 0 130.42084 -3734439.3 0 -3734439.3 9727949.7 256.3777 106.31927 28.565553 102.77542 -9.3351892 -8.1446498 90 647280 0 130.35615 -3734439.3 0 -3734439.3 9727949.7 256.3165 106.18529 28.566668 102.86665 -9.2113858 -8.138798 91 647280 0 130.34712 -3734439.3 0 -3734439.3 9727949.7 256.29975 106.17228 28.569347 102.84193 -9.2347409 -8.1320346 92 647280 0 130.37548 -3734439.3 0 -3734439.3 9727949.7 256.35083 106.21155 28.564061 102.79655 -9.3529352 -8.0797513 93 647280 0 130.31693 -3734439.4 0 -3734439.4 9727949.7 256.26098 106.14536 28.544444 102.83021 -9.4066611 -8.0556577 94 647280 0 130.28885 -3734439.4 0 -3734439.4 9727949.7 256.14666 106.15951 28.560374 102.91316 -9.3425083 -8.0899596 95 647280 0 130.36823 -3734439.4 0 -3734439.4 9727949.7 256.28091 106.24235 28.581429 102.9004 -9.2744922 -8.1478161 96 647280 0 130.32607 -3734439.4 0 -3734439.4 9727949.7 256.24559 106.16732 28.565304 102.9143 -9.2895349 -8.1653479 97 647280 0 130.23132 -3734439.4 0 -3734439.4 9727949.7 256.16337 106.03343 28.497143 102.83014 -9.3367335 -8.1353997 98 647280 0 130.18344 -3734439.4 0 -3734439.4 9727949.7 256.13827 105.93702 28.475044 102.83931 -9.4155781 -8.1209964 99 647280 0 130.33414 -3734439.4 0 -3734439.4 9727949.7 256.29601 106.16709 28.539311 102.83193 -9.3937952 -8.1468218 100 647280 0 130.09796 -3734439.4 0 -3734439.4 9727949.7 255.83964 105.97686 28.477377 103.06361 -9.2167421 -8.1831858 101 647280 0 129.77906 -3734439.4 0 -3734439.4 9727949.7 255.62694 105.60554 28.104686 102.90417 -8.9480008 -8.1780814 102 647280 0 129.66544 -3734439.5 0 -3734439.5 9727949.7 255.65984 105.25455 28.081949 102.99167 -8.9712777 -8.1909772 103 647280 0 129.64471 -3734439.6 0 -3734439.6 9727949.7 255.44468 105.34853 28.140935 102.81056 -9.1779328 -8.1552556 104 647280 0 129.48345 -3734439.6 0 -3734439.6 9727949.7 255.35775 105.02354 28.069052 102.94563 -9.4339224 -8.0920584 105 647280 0 129.37816 -3734439.6 0 -3734439.6 9727949.7 255.4198 104.88394 27.83075 102.78962 -9.5371792 -8.0705023 106 647280 0 129.25617 -3734439.6 0 -3734439.6 9727949.7 255.14081 104.79346 27.834247 102.85307 -9.5257678 -8.18232 107 647280 0 129.40938 -3734439.6 0 -3734439.6 9727949.7 255.24737 104.98703 27.993728 102.9881 -9.3896112 -8.2187306 108 647280 0 129.40407 -3734439.7 0 -3734439.7 9727949.7 255.30464 104.99855 27.909026 102.83867 -9.2586447 -8.1785505 109 647280 0 129.25737 -3734439.7 0 -3734439.7 9727949.7 255.11128 104.80488 27.855939 102.97481 -9.236136 -8.1542626 110 647280 0 129.22112 -3734439.7 0 -3734439.7 9727949.7 255.10049 104.74455 27.81831 102.97481 -9.242748 -8.1564398 111 647280 0 129.30995 -3734439.7 0 -3734439.7 9727949.7 255.23597 104.87997 27.813901 102.80531 -9.2992673 -8.1571384 112 647280 0 129.28546 -3734439.7 0 -3734439.7 9727949.7 255.17491 104.83881 27.842652 102.89746 -9.3201721 -8.1642537 113 647280 0 129.26029 -3734439.7 0 -3734439.7 9727949.7 255.13451 104.81127 27.835106 102.92896 -9.311041 -8.1676711 114 647280 0 129.27188 -3734439.7 0 -3734439.7 9727949.7 255.15965 104.82982 27.826177 102.88817 -9.3168515 -8.1649635 115 647280 0 129.25897 -3734439.7 0 -3734439.7 9727949.7 255.09792 104.80675 27.872249 103.01017 -9.3320589 -8.1818676 116 647280 0 129.2643 -3734439.7 0 -3734439.7 9727949.7 255.11846 104.78508 27.889347 102.99122 -9.3077889 -8.1987743 117 647280 0 129.30906 -3734439.7 0 -3734439.7 9727949.7 255.20128 104.8658 27.860097 102.85166 -9.3382419 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119.59012 -3734442.8 0 -3734442.8 9727949.7 246.62813 92.201679 19.940549 103.65461 -9.3380064 -8.2027933 1766 647280 0 119.58982 -3734442.8 0 -3734442.8 9727949.7 246.62801 92.201146 19.9403 103.65476 -9.3381017 -8.2028065 1767 647280 0 119.58965 -3734442.8 0 -3734442.8 9727949.7 246.62766 92.200574 19.940719 103.65546 -9.3380735 -8.2027584 1768 647280 0 119.58972 -3734442.8 0 -3734442.8 9727949.7 246.62776 92.200815 19.940595 103.65515 -9.3380209 -8.2026859 1769 647280 0 119.5898 -3734442.8 0 -3734442.8 9727949.7 246.62791 92.201101 19.94038 103.65477 -9.3379713 -8.2026245 1770 647280 0 119.58963 -3734442.8 0 -3734442.8 9727949.7 246.62772 92.200707 19.940464 103.65522 -9.3379646 -8.2026398 1771 647280 0 119.58973 -3734442.8 0 -3734442.8 9727949.7 246.62779 92.201474 19.939929 103.65421 -9.3378116 -8.2024906 1772 647280 0 119.58951 -3734442.8 0 -3734442.8 9727949.7 246.6275 92.201362 19.93967 103.65415 -9.3375767 -8.2022707 1773 647280 0 119.58919 -3734442.8 0 -3734442.8 9727949.7 246.62722 92.199993 19.940354 103.65581 -9.3376623 -8.2023597 1774 647280 0 119.58937 -3734442.8 0 -3734442.8 9727949.7 246.62769 92.199861 19.940549 103.65599 -9.3377771 -8.2024592 1775 647280 0 119.58955 -3734442.8 0 -3734442.8 9727949.7 246.62776 92.200919 19.939975 103.65464 -9.337716 -8.2024432 1776 647280 0 119.58919 -3734442.8 0 -3734442.8 9727949.7 246.62716 92.200139 19.940257 103.65551 -9.3378155 -8.202577 1777 647280 0 119.58894 -3734442.8 0 -3734442.8 9727949.7 246.62689 92.199531 19.94039 103.65609 -9.3379546 -8.202668 1778 647280 0 119.58958 -3734442.8 0 -3734442.8 9727949.7 246.6281 92.201146 19.939483 103.65397 -9.337899 -8.2024846 1779 647280 0 119.58915 -3734442.8 0 -3734442.8 9727949.7 246.6279 92.199387 19.940165 103.65595 -9.3380649 -8.2028771 1780 647280 0 119.58765 -3734442.8 0 -3734442.8 9727949.7 246.62592 92.197091 19.939943 103.65779 -9.3384885 -8.2034871 1781 647280 0 119.58762 -3734442.8 0 -3734442.8 9727949.7 246.6262 92.198513 19.938134 103.65508 -9.3384159 -8.2030837 1782 647280 0 119.58733 -3734442.8 0 -3734442.8 9727949.7 246.62614 92.197329 19.938523 103.6563 -9.3384049 -8.2030125 1783 647280 0 119.58751 -3734442.8 0 -3734442.8 9727949.7 246.62632 92.198518 19.937696 103.65481 -9.338168 -8.2028747 1784 647280 0 119.58695 -3734442.8 0 -3734442.8 9727949.7 246.62579 92.196297 19.938764 103.65743 -9.3380233 -8.2028354 1785 647280 0 119.58691 -3734442.8 0 -3734442.8 9727949.7 246.62584 92.196272 19.938603 103.65731 -9.3378638 -8.2026439 1786 647280 0 119.5871 -3734442.8 0 -3734442.8 9727949.7 246.62605 92.197167 19.938066 103.65617 -9.3378401 -8.202581 1787 647280 0 119.58717 -3734442.8 0 -3734442.8 9727949.7 246.62614 92.197689 19.937679 103.65539 -9.337844 -8.2025519 1788 647280 0 119.58694 -3734442.8 0 -3734442.8 9727949.7 246.6259 92.196742 19.938167 103.65648 -9.3378941 -8.202603 1789 647280 0 119.58694 -3734442.8 0 -3734442.8 9727949.7 246.6259 92.196742 19.938167 103.65648 -9.3378941 -8.202603 Loop time of 21326.9 on 4 procs for 1789 steps with 647280 atoms 99.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3734403.03886109 -3734442.80150757 -3734442.80150757 Force two-norm initial, final = 15.207334 0.0034916913 Force max component initial, final = 1.2133248 0.00025698121 Final line search alpha, max atom move = 0.00048828125 1.254791e-07 Iterations, force evaluations = 1789 8872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20992 | 21060 | 21093 | 28.1 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 214.63 | 247.37 | 316.05 | 259.8 | 1.16 Output | 3.2937 | 3.3047 | 3.337 | 1.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 15.81 | | | 0.07 Nlocal: 161820 ave 162120 max 161520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 43897 ave 44181 max 43612 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 6.79658e+06 ave 6.80916e+06 max 6.78396e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 27186300 Ave neighs/atom = 42.000834 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 106 159 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1789 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) = 86.62 | 86.67 | 86.71 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 1789 647280 0 119.58694 -3734442.8 0 -3734442.8 9727949.7 246.6259 92.196742 19.938167 103.65648 -9.3378941 -8.202603 1790 647280 0 -86.296002 -3734442.8 0 -3734442.8 9728657.3 1.6966773 -103.66823 -156.91646 105.89114 25.41152 14.769572 1791 647280 0 -111.5521 -3734442.9 0 -3734442.9 9728744 -56.37178 -120.67261 -157.61191 106.92845 -4.5666995 0.42829732 1792 647280 0 16.110471 -3734442.9 0 -3734442.9 9728305.1 53.723963 10.959752 -16.352302 105.5132 -0.077096735 0.034092455 1793 647280 0 -37.772932 -3734442.9 0 -3734442.9 9728490.1 -80.242552 -27.590312 -5.4859314 82.474691 5.797629 -0.36627996 1794 647280 0 38.685587 -3734442.9 0 -3734442.9 9728227.2 -9.1139804 48.646803 76.523937 63.84199 -20.351512 -7.3588061 1795 647280 0 65.324704 -3734442.9 0 -3734442.9 9728135.5 22.758286 72.813386 100.40244 42.915353 0.81187403 6.4054128 1796 647280 0 -24.632839 -3734442.9 0 -3734442.9 9728444.7 -52.389036 -20.576323 -0.93315875 29.882393 4.3884953 1.1361167 1797 647280 0 -18.745191 -3734443 0 -3734443 9728424.4 -32.860204 -17.232486 -6.1428837 22.040162 -7.9363751 -6.162497 1798 647280 0 0.12846953 -3734443 0 -3734443 9728359.5 -7.0521475 0.5214942 6.9160619 18.28311 3.3214513 1.0483444 1799 647280 0 10.865229 -3734443 0 -3734443 9728322.6 10.866876 10.430852 11.297958 14.220937 -4.0719452 -0.70819778 1800 647280 0 10.655329 -3734443 0 -3734443 9728323.3 16.826346 9.5975752 5.5420674 10.358654 -3.4017665 0.31810158 1801 647280 0 2.4477162 -3734443 0 -3734443 9728351.5 7.7932246 1.5619836 -2.0120597 10.276906 1.6424585 1.4890842 1802 647280 0 -3.0760586 -3734443 0 -3734443 9728370.5 0.98304837 -3.6891823 -6.5220417 10.100641 -0.81151849 -0.92018543 1803 647280 0 -1.3080622 -3734443 0 -3734443 9728364.4 -3.2675046 -0.69307517 0.036393245 8.8616401 2.002394 0.031747483 1804 647280 0 -0.10355319 -3734443 0 -3734443 9728360.3 -2.7930268 0.63575963 1.8466076 8.3957346 -0.18580053 -0.56974995 1805 647280 0 1.9009271 -3734443 0 -3734443 9728353.4 2.4843476 1.6727048 1.5457289 5.2371472 0.96750589 3.5906728 1806 647280 0 0.92585845 -3734443 0 -3734443 9728356.7 4.3906568 -0.1067428 -1.5063386 2.1727807 -2.0040533 1.2148654 1807 647280 0 -0.47747994 -3734443 0 -3734443 9728361.6 3.6936154 -1.6669292 -3.459126 0.78328643 0.27285818 -0.0599629 1808 647280 0 0.95876564 -3734443 0 -3734443 9728356.6 1.4428219 1.0459753 0.38749967 0.25198531 -0.59484521 -1.6947587 1809 647280 0 0.68998363 -3734443 0 -3734443 9728357.5 0.68251107 0.92444478 0.46299506 0.19072993 0.022781066 -0.94427606 1810 647280 0 -0.033586697 -3734443 0 -3734443 9728360 -0.033834949 0.14860989 -0.21553503 0.18526331 0.21203545 0.051814426 1811 647280 0 -0.058544366 -3734443 0 -3734443 9728360.1 -0.056044896 0.10621941 -0.22580761 0.18416178 0.060254832 0.039785853 1812 647280 0 -0.058544366 -3734443 0 -3734443 9728360.1 -0.056044896 0.10621941 -0.22580761 0.18416178 0.060254832 0.039785853 Loop time of 314.045 on 4 procs for 23 steps with 647280 atoms 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3734442.80150759 -3734442.95476539 -3734442.95476539 Force two-norm initial, final = 1689.3413 2.654444 Force max component initial, final = 1497.4408 1.8522767 Final line search alpha, max atom move = 1.6475712e-09 3.0517578e-09 Iterations, force evaluations = 23 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.62 | 308.27 | 309.47 | 4.2 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.9228 | 3.1239 | 3.7803 | 42.1 | 0.99 Output | 0.028644 | 0.028876 | 0.029249 | 0.1 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.621 | | | 0.83 Nlocal: 161820 ave 161880 max 161730 min Histogram: 1 0 0 0 1 0 0 0 0 2 Nghost: 43926.8 ave 44149 max 43704 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: 6.79665e+06 ave 6.79935e+06 max 6.79293e+06 min Histogram: 1 0 0 1 0 0 0 0 0 2 Total # of neighbors = 27186600 Ave neighs/atom = 42.001298 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 6:00:48