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 (105.56069 156.05757 33.237251) with tilt (0 -0.43691085 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms reading velocities ... 36432 velocities read_data CPU = 0.180 seconds Changing box ... triclinic box = (0 0 0) to (105.56069 156.05757 33.237251) with tilt (0 -0.43691085 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 = 40 59 13 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) = 13.2 | 13.2 | 13.21 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 36432 0 566.08572 -210121.24 0 -210121.24 547535.32 1208.8519 390.72176 98.683525 528.70164 92.616288 150.89447 1 36432 0 669.67068 -210125.29 0 -210125.29 547535.32 1377.1405 526.71418 105.15735 579.02005 74.756555 134.17573 2 36432 0 757.20611 -210127.6 0 -210127.6 547535.32 1486.3937 624.03723 161.1874 601.94675 79.128112 148.56577 3 36432 0 699.43947 -210129.57 0 -210129.57 547535.32 1400.2959 548.33247 149.69007 584.08925 84.182953 148.93156 4 36432 0 701.23965 -210130.52 0 -210130.52 547535.32 1400.8481 549.84517 153.02562 575.82625 96.377541 161.05451 5 36432 0 712.16636 -210131.12 0 -210131.12 547535.32 1414.2209 563.14045 159.13769 577.99825 113.67317 183.3776 6 36432 0 718.68212 -210131.43 0 -210131.43 547535.32 1429.1977 561.52135 165.32735 582.79672 130.8505 203.81276 7 36432 0 723.3533 -210131.57 0 -210131.57 547535.32 1438.5903 562.70948 168.76009 590.24968 134.6555 206.62265 8 36432 0 729.40885 -210131.71 0 -210131.71 547535.32 1444.3802 571.25525 172.5911 587.98521 131.7057 203.35499 9 36432 0 725.9218 -210131.83 0 -210131.83 547535.32 1437.6619 566.63827 173.46525 585.29607 127.71091 197.43328 10 36432 0 726.04619 -210131.89 0 -210131.89 547535.32 1438.0281 566.40486 173.7056 585.92494 125.73363 194.8671 11 36432 0 726.62906 -210131.94 0 -210131.94 547535.32 1440.7137 567.76108 171.41244 588.45443 126.65309 196.33227 12 36432 0 721.5718 -210131.99 0 -210131.99 547535.32 1435.399 561.3603 167.95611 590.02174 127.76061 197.5536 13 36432 0 714.82115 -210132.11 0 -210132.11 547535.32 1427.2096 550.67341 166.5804 593.49463 128.03 197.73973 14 36432 0 721.92517 -210132.24 0 -210132.24 547535.32 1434.4701 559.87816 171.42727 594.82799 127.17458 196.88297 15 36432 0 723.6202 -210132.31 0 -210132.31 547535.32 1437.7222 559.3489 173.78946 600.98967 126.25352 194.92745 16 36432 0 729.24175 -210132.35 0 -210132.35 547535.32 1444.4427 565.16826 178.11432 603.53674 125.76594 194.23675 17 36432 0 726.89222 -210132.42 0 -210132.42 547535.32 1440.7892 562.00007 177.88742 601.70157 127.03469 196.82216 18 36432 0 720.43218 -210132.46 0 -210132.46 547535.32 1432.4282 554.54847 174.3199 601.51979 128.03572 197.96971 19 36432 0 719.42133 -210132.5 0 -210132.5 547535.32 1433.0618 553.78996 171.41223 600.40036 130.11757 200.70209 20 36432 0 716.54207 -210132.55 0 -210132.55 547535.32 1426.942 553.91892 168.76525 597.95892 131.93064 202.89924 21 36432 0 710.13282 -210132.62 0 -210132.62 547535.32 1421.29 544.43667 164.67183 595.59859 133.34554 205.33979 22 36432 0 711.00047 -210132.64 0 -210132.64 547535.32 1423.2152 544.86861 164.91755 595.32522 133.32322 205.2911 23 36432 0 710.59741 -210132.65 0 -210132.65 547535.32 1420.4556 546.44933 164.88728 595.18395 132.51186 204.59236 24 36432 0 708.57165 -210132.67 0 -210132.67 547535.32 1419.0197 542.4411 164.25416 595.452 131.27765 202.95294 25 36432 0 709.59446 -210132.7 0 -210132.7 547535.32 1420.3375 543.66999 164.7759 595.31039 130.05145 200.1407 26 36432 0 707.02905 -210132.72 0 -210132.72 547535.32 1416.9884 540.62631 163.47246 596.80423 129.44485 199.87937 27 36432 0 707.33375 -210132.74 0 -210132.74 547535.32 1418.2555 540.36375 163.38195 597.29945 128.96441 199.56794 28 36432 0 707.48815 -210132.76 0 -210132.76 547535.32 1417.5783 541.52797 163.35817 596.91342 129.20651 199.3715 29 36432 0 704.86293 -210132.79 0 -210132.79 547535.32 1414.5876 537.28076 162.72047 597.55571 129.42488 199.74746 30 36432 0 707.22272 -210132.81 0 -210132.81 547535.32 1418.1141 539.91823 163.63584 597.59864 129.54118 200.16352 31 36432 0 706.40266 -210132.82 0 -210132.82 547535.32 1416.5467 539.75384 162.9074 597.25921 129.99854 200.33983 32 36432 0 704.98123 -210132.83 0 -210132.83 547535.32 1414.9188 537.9556 162.06928 596.84865 130.48255 200.54078 33 36432 0 704.24371 -210132.86 0 -210132.86 547535.32 1414.4603 536.00628 162.26455 596.66006 130.503 201.16977 34 36432 0 704.03274 -210132.88 0 -210132.88 547535.32 1413.0278 536.49782 162.57263 595.69334 130.52163 201.90563 35 36432 0 702.14781 -210132.89 0 -210132.89 547535.32 1411.5626 533.83321 161.04761 596.46305 131.37193 202.73017 36 36432 0 702.76898 -210132.89 0 -210132.89 547535.32 1412.2891 535.20992 160.80787 596.80996 131.29895 202.46364 37 36432 0 700.99623 -210132.91 0 -210132.91 547535.32 1410.8685 532.55454 159.56563 597.08268 130.76385 201.55125 38 36432 0 697.73993 -210132.93 0 -210132.93 547535.32 1405.8098 529.02546 158.3845 598.32766 129.7555 199.75066 39 36432 0 695.89738 -210132.95 0 -210132.95 547535.32 1403.2502 526.77788 157.66408 598.98834 128.07993 197.50275 40 36432 0 696.42451 -210132.98 0 -210132.98 547535.32 1405.0699 526.87598 157.32762 598.34067 127.00609 196.75365 41 36432 0 696.00202 -210133.02 0 -210133.02 547535.32 1404.9015 527.88046 155.22413 598.72994 129.13096 199.53419 42 36432 0 693.33537 -210133.04 0 -210133.04 547535.32 1402.9734 522.98724 154.0455 597.77966 131.95486 203.1978 43 36432 0 694.28536 -210133.05 0 -210133.05 547535.32 1403.1327 524.55673 155.16661 597.27868 132.35541 203.95074 44 36432 0 696.19327 -210133.06 0 -210133.06 547535.32 1405.4282 526.34546 156.80618 597.40352 131.35299 202.90252 45 36432 0 696.08812 -210133.07 0 -210133.07 547535.32 1404.6003 526.72589 156.93812 597.72413 131.33837 202.80155 46 36432 0 696.11596 -210133.07 0 -210133.07 547535.32 1405.3734 525.74995 157.22458 597.71325 131.10357 202.36711 47 36432 0 695.41277 -210133.08 0 -210133.08 547535.32 1404.1543 525.30246 156.7815 597.5281 131.01885 202.03446 48 36432 0 691.60992 -210133.1 0 -210133.1 547535.32 1400.2814 519.97874 154.56967 597.79101 131.04381 202.7562 49 36432 0 686.12791 -210133.16 0 -210133.16 547535.32 1391.8333 515.32802 151.22245 595.25171 132.03844 205.77383 50 36432 0 677.06666 -210133.21 0 -210133.21 547535.32 1383.6131 501.60512 145.98176 595.8893 134.54152 207.52372 51 36432 0 675.53025 -210133.27 0 -210133.27 547535.32 1381.308 500.36245 144.92029 595.93644 134.96539 207.39283 52 36432 0 676.50809 -210133.33 0 -210133.33 547535.32 1383.7747 499.6282 146.12135 598.26616 134.09878 206.39833 53 36432 0 681.36972 -210133.37 0 -210133.37 547535.32 1387.5712 507.18502 149.35298 597.34229 132.90082 205.34852 54 36432 0 679.69327 -210133.41 0 -210133.41 547535.32 1386.5239 503.84206 148.71389 599.11951 131.45431 204.41271 55 36432 0 681.0083 -210133.43 0 -210133.43 547535.32 1387.3392 507.09995 148.58579 598.52619 130.84878 203.60284 56 36432 0 679.13828 -210133.44 0 -210133.44 547535.32 1386.761 503.94325 146.71055 599.35422 131.73938 203.29935 57 36432 0 677.98601 -210133.45 0 -210133.45 547535.32 1384.6673 504.5259 144.76482 598.72315 131.95428 202.49429 58 36432 0 677.20104 -210133.46 0 -210133.46 547535.32 1384.0305 503.60592 143.96669 599.10559 131.48567 201.91282 59 36432 0 677.35624 -210133.47 0 -210133.47 547535.32 1384.9545 502.55271 144.56151 599.67116 131.24086 202.07513 60 36432 0 678.82967 -210133.47 0 -210133.47 547535.32 1385.4793 505.28721 145.7225 599.02599 130.90649 202.42302 61 36432 0 678.40947 -210133.48 0 -210133.48 547535.32 1385.6312 503.5856 146.01161 599.83892 130.75068 202.92295 62 36432 0 678.62935 -210133.49 0 -210133.49 547535.32 1385.3591 504.43681 146.09216 599.31502 131.00894 203.58494 63 36432 0 676.52811 -210133.49 0 -210133.49 547535.32 1383.9095 501.03421 144.64061 599.17787 132.56283 204.48368 64 36432 0 676.21603 -210133.49 0 -210133.49 547535.32 1382.7692 501.62557 144.25337 598.30082 133.32836 205.17319 65 36432 0 675.37376 -210133.5 0 -210133.5 547535.32 1382.0403 500.24953 143.83147 598.51883 133.60848 205.85358 66 36432 0 675.36781 -210133.5 0 -210133.5 547535.32 1383.5666 498.58248 143.95432 598.75208 133.00587 205.63163 67 36432 0 677.91818 -210133.51 0 -210133.51 547535.32 1384.6099 502.95174 146.19293 598.67709 131.06881 204.90946 68 36432 0 677.21918 -210133.53 0 -210133.53 547535.32 1383.2712 501.92031 146.46602 599.22953 131.55411 205.25217 69 36432 0 674.44425 -210133.55 0 -210133.55 547535.32 1381.9699 497.40391 143.9589 599.97222 132.379 205.60879 70 36432 0 675.30632 -210133.56 0 -210133.56 547535.32 1382.1703 499.52214 144.22652 599.66612 132.36364 205.32777 71 36432 0 675.32774 -210133.57 0 -210133.57 547535.32 1382.2678 499.07112 144.64436 600.16154 132.38701 205.27407 72 36432 0 675.92123 -210133.57 0 -210133.57 547535.32 1382.3343 500.58878 144.84058 599.57558 132.75321 205.46106 73 36432 0 674.63191 -210133.57 0 -210133.57 547535.32 1381.8202 498.75007 143.32543 599.14518 132.93839 205.6339 74 36432 0 674.14398 -210133.58 0 -210133.58 547535.32 1381.2688 498.05223 143.11092 599.56348 132.61578 205.14093 75 36432 0 675.02886 -210133.58 0 -210133.58 547535.32 1381.5106 499.90403 143.67194 598.98261 132.37136 204.74914 76 36432 0 675.12825 -210133.58 0 -210133.58 547535.32 1382.019 499.56659 143.79916 599.24692 132.04733 204.33677 77 36432 0 674.10891 -210133.59 0 -210133.59 547535.32 1381.3997 497.96795 142.95907 599.80939 131.66223 204.26455 78 36432 0 674.06135 -210133.59 0 -210133.59 547535.32 1380.4978 499.25639 142.42987 598.88475 131.64221 204.23275 79 36432 0 672.74311 -210133.6 0 -210133.6 547535.32 1379.1748 497.82315 141.23134 598.41086 131.93826 204.0771 80 36432 0 669.91125 -210133.62 0 -210133.62 547535.32 1378.1349 492.27583 139.32305 598.92007 133.18615 204.51257 81 36432 0 668.56831 -210133.64 0 -210133.64 547535.32 1376.0675 491.96153 137.6759 597.18122 134.10108 204.69596 82 36432 0 669.50036 -210133.68 0 -210133.68 547535.32 1375.1247 495.19836 138.17801 597.02683 131.62108 202.81089 83 36432 0 667.87181 -210133.7 0 -210133.7 547535.32 1374.8011 491.60068 137.21366 597.97663 130.95614 202.28736 84 36432 0 668.16258 -210133.7 0 -210133.7 547535.32 1374.9384 492.14078 137.40861 597.98667 130.99367 202.52782 85 36432 0 668.43251 -210133.7 0 -210133.7 547535.32 1375.1513 492.2827 137.86358 597.93944 131.23716 202.73975 86 36432 0 668.04035 -210133.71 0 -210133.71 547535.32 1375.2312 490.9677 137.92216 598.89032 130.9473 202.89313 87 36432 0 668.3763 -210133.72 0 -210133.72 547535.32 1375.2494 491.54772 138.33177 598.90065 131.17109 203.56002 88 36432 0 668.03617 -210133.72 0 -210133.72 547535.32 1375.1054 490.33149 138.6716 599.34148 131.99704 204.25309 89 36432 0 668.69573 -210133.72 0 -210133.72 547535.32 1375.3684 491.24085 139.4779 599.49006 132.2771 204.6951 90 36432 0 668.7068 -210133.73 0 -210133.73 547535.32 1375.4914 491.27296 139.35601 599.74909 131.95189 204.60046 91 36432 0 668.56239 -210133.73 0 -210133.73 547535.32 1375.7075 490.65556 139.32411 600.05917 132.03173 204.80942 92 36432 0 669.17172 -210133.74 0 -210133.74 547535.32 1376.1579 491.58617 139.77106 599.58532 132.16073 205.0636 93 36432 0 668.70097 -210133.74 0 -210133.74 547535.32 1375.7546 490.73779 139.6105 600.08829 132.4114 205.02751 94 36432 0 667.4549 -210133.75 0 -210133.75 547535.32 1374.0235 490.28116 138.06007 599.58815 132.34957 205.23456 95 36432 0 664.5634 -210133.76 0 -210133.76 547535.32 1372.0105 486.37811 135.30164 599.49758 132.66262 206.20663 96 36432 0 661.7378 -210133.77 0 -210133.77 547535.32 1368.9057 483.81772 132.49 599.04179 132.42359 206.87608 97 36432 0 662.38023 -210133.8 0 -210133.8 547535.32 1368.3358 485.78848 133.01645 598.71392 131.06493 205.74129 98 36432 0 662.7264 -210133.81 0 -210133.81 547535.32 1370.3389 484.10855 133.73178 599.24326 131.73079 206.36468 99 36432 0 662.61429 -210133.83 0 -210133.83 547535.32 1369.8621 484.49614 133.48466 598.76984 133.01208 206.89498 100 36432 0 662.02913 -210133.84 0 -210133.84 547535.32 1368.947 484.00638 133.134 598.94306 132.87296 206.75492 101 36432 0 661.4942 -210133.84 0 -210133.84 547535.32 1368.6149 483.15078 132.71687 599.01867 133.16485 206.80846 102 36432 0 661.59054 -210133.85 0 -210133.85 547535.32 1368.3545 483.17046 133.24664 599.14664 133.36865 206.87566 103 36432 0 661.49718 -210133.85 0 -210133.85 547535.32 1368.9472 481.61887 133.92545 599.95983 132.64808 206.26209 104 36432 0 662.95745 -210133.85 0 -210133.85 547535.32 1369.8746 484.09858 134.89917 599.54845 132.78084 205.90932 105 36432 0 663.20708 -210133.86 0 -210133.86 547535.32 1370.114 484.21367 135.29354 600.00627 132.86257 205.60693 106 36432 0 662.58362 -210133.86 0 -210133.86 547535.32 1369.7167 482.97999 135.05414 600.50075 132.58145 205.56294 107 36432 0 662.655 -210133.86 0 -210133.86 547535.32 1369.5269 483.52511 134.91299 600.03146 132.5429 205.65455 108 36432 0 662.17788 -210133.86 0 -210133.86 547535.32 1369.1055 482.94558 134.48255 600.19633 132.51384 205.55305 109 36432 0 662.18382 -210133.86 0 -210133.86 547535.32 1369.1349 483.1474 134.26913 599.59053 132.18549 205.3391 110 36432 0 661.67457 -210133.87 0 -210133.87 547535.32 1368.9028 482.33719 133.78372 599.43799 131.87391 205.12106 111 36432 0 661.2669 -210133.87 0 -210133.87 547535.32 1368.394 482.07483 133.33191 599.17392 132.06358 205.12004 112 36432 0 660.85461 -210133.87 0 -210133.87 547535.32 1367.7116 481.91094 132.94125 599.14357 132.06469 204.99714 113 36432 0 660.63287 -210133.87 0 -210133.87 547535.32 1367.6751 481.48423 132.73923 599.43998 132.02446 204.80386 114 36432 0 661.13513 -210133.87 0 -210133.87 547535.32 1367.9415 482.42376 133.04012 599.18159 132.03274 204.80509 115 36432 0 660.81489 -210133.88 0 -210133.88 547535.32 1368.1775 480.9542 133.31298 599.91675 132.13186 204.84389 116 36432 0 661.00402 -210133.88 0 -210133.88 547535.32 1368.712 480.71773 133.58232 599.83409 131.89391 204.78988 117 36432 0 661.53553 -210133.88 0 -210133.88 547535.32 1368.8768 482.0534 133.67638 599.37169 131.93014 204.75988 118 36432 0 660.65496 -210133.88 0 -210133.88 547535.32 1368.0101 480.87778 133.07695 600.06606 132.16534 204.73991 119 36432 0 660.23535 -210133.88 0 -210133.88 547535.32 1367.3523 480.86116 132.49258 599.56498 132.23436 204.80885 120 36432 0 660.54338 -210133.89 0 -210133.89 547535.32 1367.3086 481.51144 132.81013 599.49748 131.91028 204.9603 121 36432 0 660.19764 -210133.89 0 -210133.89 547535.32 1367.1497 480.68648 132.75677 599.9627 131.71793 204.90502 122 36432 0 660.59335 -210133.89 0 -210133.89 547535.32 1367.8126 481.26253 132.70491 599.07125 131.77077 204.80763 123 36432 0 659.95867 -210133.89 0 -210133.89 547535.32 1367.6613 479.93586 132.27889 599.30556 131.79886 204.63705 124 36432 0 659.15876 -210133.9 0 -210133.9 547535.32 1366.7424 478.72607 132.00778 599.92091 131.90447 204.71033 125 36432 0 659.76798 -210133.9 0 -210133.9 547535.32 1367.1182 479.9318 132.2539 599.32276 132.01267 204.83169 126 36432 0 660.14263 -210133.9 0 -210133.9 547535.32 1367.3466 480.60194 132.47933 599.77385 132.22372 205.06334 127 36432 0 659.74943 -210133.91 0 -210133.91 547535.32 1366.8028 480.12239 132.32312 600.25727 132.01381 205.23311 128 36432 0 659.68943 -210133.91 0 -210133.91 547535.32 1366.7263 480.1668 132.17521 599.55862 132.45787 205.44832 129 36432 0 658.74468 -210133.91 0 -210133.91 547535.32 1366.4023 478.23 131.60169 599.73192 132.59982 205.29638 130 36432 0 658.96758 -210133.92 0 -210133.92 547535.32 1366.7866 478.43478 131.6814 599.57066 132.47445 205.03385 131 36432 0 659.30727 -210133.92 0 -210133.92 547535.32 1366.7522 479.27414 131.8955 599.56097 132.27143 205.08408 132 36432 0 658.80647 -210133.92 0 -210133.92 547535.32 1366.2181 478.55617 131.6451 600.17518 132.02118 205.09348 133 36432 0 658.70788 -210133.92 0 -210133.92 547535.32 1366.0302 478.61921 131.47425 600.05309 131.70112 205.2238 134 36432 0 659.09561 -210133.93 0 -210133.93 547535.32 1366.0862 479.63302 131.56766 599.24053 131.68485 205.28027 135 36432 0 657.64046 -210133.93 0 -210133.93 547535.32 1364.7941 477.45781 130.66941 599.65432 131.75979 204.78889 136 36432 0 656.62242 -210133.94 0 -210133.94 547535.32 1364.402 475.70812 129.75713 599.8629 131.81657 204.60173 137 36432 0 656.5634 -210133.94 0 -210133.94 547535.32 1364.5203 475.60977 129.56015 599.51406 131.87015 204.70642 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632.97491 -210134.21 0 -210134.21 547535.32 1347.8574 442.00463 109.06274 602.89446 132.08766 205.69683 567 36432 0 632.97333 -210134.21 0 -210134.21 547535.32 1347.8613 441.99795 109.06074 602.89345 132.08286 205.69346 568 36432 0 632.97703 -210134.21 0 -210134.21 547535.32 1347.8698 441.99724 109.06409 602.89164 132.07705 205.69426 569 36432 0 632.97183 -210134.21 0 -210134.21 547535.32 1347.872 441.98102 109.06248 602.88999 132.06693 205.69247 570 36432 0 632.96868 -210134.21 0 -210134.21 547535.32 1347.874 441.96965 109.06243 602.88683 132.06099 205.69009 571 36432 0 632.96273 -210134.21 0 -210134.21 547535.32 1347.8637 441.96779 109.05672 602.89342 132.07042 205.68983 572 36432 0 632.96705 -210134.21 0 -210134.21 547535.32 1347.863 441.97994 109.05822 602.8913 132.0792 205.69089 573 36432 0 632.95798 -210134.21 0 -210134.21 547535.32 1347.8456 441.97789 109.05044 602.89556 132.08505 205.68883 574 36432 0 632.95494 -210134.21 0 -210134.21 547535.32 1347.8423 441.97447 109.04804 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108.91887 602.92378 132.07852 205.68702 601 36432 0 632.83282 -210134.21 0 -210134.21 547535.32 1347.7805 441.79699 108.92094 602.93566 132.07768 205.69349 602 36432 0 632.8202 -210134.21 0 -210134.21 547535.32 1347.7724 441.77818 108.91 602.9378 132.07062 205.6967 603 36432 0 632.81287 -210134.21 0 -210134.21 547535.32 1347.7649 441.76984 108.90388 602.94143 132.0775 205.69514 604 36432 0 632.81334 -210134.21 0 -210134.21 547535.32 1347.7637 441.77467 108.90161 602.94045 132.07774 205.69309 605 36432 0 632.80964 -210134.21 0 -210134.21 547535.32 1347.7641 441.76542 108.89935 602.93656 132.07844 205.69283 606 36432 0 632.80295 -210134.21 0 -210134.21 547535.32 1347.758 441.75475 108.89609 602.94766 132.07783 205.69276 607 36432 0 632.80907 -210134.21 0 -210134.21 547535.32 1347.7716 441.75892 108.89669 602.93986 132.06738 205.69397 608 36432 0 632.80238 -210134.21 0 -210134.21 547535.32 1347.7603 441.75366 108.89323 602.94352 132.0718 205.69699 609 36432 0 632.79148 -210134.21 0 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205.69622 618 36432 0 632.78455 -210134.21 0 -210134.21 547535.32 1347.7567 441.7239 108.87303 602.94241 132.07585 205.69469 619 36432 0 632.77546 -210134.21 0 -210134.21 547535.32 1347.7449 441.71401 108.86751 602.94807 132.07301 205.69344 620 36432 0 632.77197 -210134.21 0 -210134.21 547535.32 1347.738 441.7119 108.86602 602.95398 132.07564 205.69361 621 36432 0 632.77601 -210134.21 0 -210134.21 547535.32 1347.7437 441.71632 108.86797 602.9498 132.07699 205.69397 622 36432 0 632.77312 -210134.21 0 -210134.21 547535.32 1347.7392 441.71342 108.86673 602.95324 132.0783 205.69446 623 36432 0 632.77918 -210134.21 0 -210134.21 547535.32 1347.7498 441.71844 108.86929 602.94506 132.07953 205.6953 624 36432 0 632.75909 -210134.21 0 -210134.21 547535.32 1347.7342 441.68713 108.85597 602.95301 132.08115 205.69964 625 36432 0 632.72614 -210134.21 0 -210134.21 547535.32 1347.7215 441.63408 108.8228 602.94802 132.06357 205.69879 626 36432 0 632.672 -210134.21 0 -210134.21 547535.32 1347.6704 441.56588 108.77971 602.97741 132.06074 205.69612 627 36432 0 632.66844 -210134.21 0 -210134.21 547535.32 1347.6731 441.5615 108.7707 602.97191 132.07252 205.69874 628 36432 0 632.64707 -210134.21 0 -210134.21 547535.32 1347.6432 441.5424 108.75559 602.9917 132.07855 205.7014 629 36432 0 632.66432 -210134.21 0 -210134.21 547535.32 1347.673 441.56013 108.75983 602.974 132.07796 205.70322 630 36432 0 632.64412 -210134.21 0 -210134.21 547535.32 1347.6485 441.53575 108.74816 602.9961 132.07614 205.702 631 36432 0 632.65373 -210134.21 0 -210134.21 547535.32 1347.6714 441.54069 108.74905 602.98004 132.07047 205.70069 632 36432 0 632.6493 -210134.21 0 -210134.21 547535.32 1347.6628 441.53989 108.74521 602.98794 132.07771 205.69908 633 36432 0 632.65565 -210134.21 0 -210134.21 547535.32 1347.6709 441.54826 108.74776 602.98208 132.08145 205.69839 634 36432 0 632.6521 -210134.21 0 -210134.21 547535.32 1347.6634 441.54795 108.74495 602.98935 132.08203 205.697 635 36432 0 632.65197 -210134.21 0 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108.68641 603.00426 132.07367 205.69839 653 36432 0 632.58945 -210134.21 0 -210134.21 547535.32 1347.6283 441.45589 108.68418 603.00744 132.07276 205.69696 654 36432 0 632.59847 -210134.21 0 -210134.21 547535.32 1347.635 441.47069 108.68971 603.00417 132.07782 205.69656 655 36432 0 632.59367 -210134.21 0 -210134.21 547535.32 1347.6288 441.46486 108.68732 603.00699 132.07876 205.69604 656 36432 0 632.592 -210134.21 0 -210134.21 547535.32 1347.6286 441.46164 108.68572 603.00595 132.07691 205.69578 657 36432 0 632.59163 -210134.21 0 -210134.21 547535.32 1347.6271 441.46248 108.68533 603.00772 132.07588 205.69602 658 36432 0 632.59286 -210134.21 0 -210134.21 547535.32 1347.6301 441.46257 108.68596 603.00425 132.07731 205.69661 659 36432 0 632.58695 -210134.21 0 -210134.21 547535.32 1347.6233 441.45484 108.68275 603.00785 132.0787 205.69685 660 36432 0 632.58837 -210134.21 0 -210134.21 547535.32 1347.6261 441.45644 108.68259 603.00534 132.07824 205.69705 661 36432 0 632.58412 -210134.21 0 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205.69857 670 36432 0 632.57945 -210134.21 0 -210134.21 547535.32 1347.6204 441.44463 108.67333 603.00921 132.07841 205.69868 671 36432 0 632.57708 -210134.21 0 -210134.21 547535.32 1347.6173 441.44239 108.67156 603.01223 132.07756 205.69826 672 36432 0 632.57739 -210134.21 0 -210134.21 547535.32 1347.6198 441.44147 108.67093 603.00972 132.07635 205.69779 673 36432 0 632.56998 -210134.21 0 -210134.21 547535.32 1347.6121 441.4304 108.66742 603.01099 132.07713 205.69797 674 36432 0 632.56884 -210134.21 0 -210134.21 547535.32 1347.6116 441.42897 108.66595 603.01223 132.07885 205.69775 675 36432 0 632.57337 -210134.21 0 -210134.21 547535.32 1347.6187 441.43454 108.66688 603.00852 132.07762 205.69691 676 36432 0 632.56835 -210134.21 0 -210134.21 547535.32 1347.6119 441.42964 108.6635 603.01278 132.07497 205.69627 677 36432 0 632.56809 -210134.21 0 -210134.21 547535.32 1347.6113 441.42938 108.6636 603.01296 132.07501 205.69676 678 36432 0 632.57154 -210134.21 0 -210134.21 547535.32 1347.616 441.43313 108.66552 603.01061 132.07697 205.69709 679 36432 0 632.56822 -210134.21 0 -210134.21 547535.32 1347.6113 441.42921 108.6641 603.01359 132.07859 205.69722 680 36432 0 632.56813 -210134.21 0 -210134.21 547535.32 1347.6119 441.42885 108.66367 603.01297 132.07886 205.6973 681 36432 0 632.57028 -210134.21 0 -210134.21 547535.32 1347.6147 441.43172 108.66441 603.01209 132.07781 205.69726 682 36432 0 632.56887 -210134.21 0 -210134.21 547535.32 1347.6127 441.43033 108.6636 603.01352 132.0768 205.6971 683 36432 0 632.57018 -210134.21 0 -210134.21 547535.32 1347.6146 441.43194 108.66401 603.01214 132.0762 205.69702 684 36432 0 632.56862 -210134.21 0 -210134.21 547535.32 1347.6119 441.4308 108.66315 603.01444 132.07748 205.69711 685 36432 0 632.57062 -210134.21 0 -210134.21 547535.32 1347.6157 441.43212 108.664 603.01082 132.07806 205.69733 686 36432 0 632.56179 -210134.21 0 -210134.21 547535.32 1347.6066 441.42038 108.65837 603.01646 132.07855 205.69834 687 36432 0 632.56594 -210134.21 0 -210134.21 547535.32 1347.6152 441.42502 108.65763 603.01229 132.0784 205.69906 688 36432 0 632.55967 -210134.21 0 -210134.21 547535.32 1347.6098 441.41732 108.65189 603.01528 132.07819 205.69937 689 36432 0 632.5515 -210134.21 0 -210134.21 547535.32 1347.6002 441.40654 108.64774 603.01955 132.07856 205.69939 690 36432 0 632.55535 -210134.21 0 -210134.21 547535.32 1347.6067 441.41083 108.64858 603.0159 132.07952 205.6996 691 36432 0 632.54988 -210134.21 0 -210134.21 547535.32 1347.6007 441.4068 108.64211 603.02256 132.0806 205.69956 692 36432 0 632.53425 -210134.21 0 -210134.21 547535.32 1347.5898 441.38519 108.62772 603.02503 132.0788 205.69897 693 36432 0 632.53059 -210134.21 0 -210134.21 547535.32 1347.589 441.37755 108.62518 603.02213 132.07932 205.69994 694 36432 0 632.53024 -210134.21 0 -210134.21 547535.32 1347.5879 441.3773 108.62551 603.0257 132.07844 205.7006 695 36432 0 632.53304 -210134.21 0 -210134.21 547535.32 1347.5938 441.37852 108.62679 603.0207 132.07778 205.70111 696 36432 0 632.52653 -210134.21 0 -210134.21 547535.32 1347.5846 441.37151 108.6235 603.02778 132.07772 205.70138 697 36432 0 632.52908 -210134.21 0 -210134.21 547535.32 1347.5895 441.37364 108.62413 603.02415 132.07781 205.70183 698 36432 0 632.53102 -210134.21 0 -210134.21 547535.32 1347.5924 441.37542 108.62521 603.02127 132.07783 205.70171 699 36432 0 632.52817 -210134.21 0 -210134.21 547535.32 1347.5865 441.37419 108.62387 603.02666 132.07831 205.70103 700 36432 0 632.532 -210134.21 0 -210134.21 547535.32 1347.5914 441.37932 108.62533 603.0235 132.07858 205.7001 701 36432 0 632.52521 -210134.21 0 -210134.21 547535.32 1347.5844 441.36906 108.62212 603.02629 132.07678 205.69983 702 36432 0 632.5254 -210134.21 0 -210134.21 547535.32 1347.5871 441.3672 108.62187 603.02479 132.07422 205.69931 703 36432 0 632.53098 -210134.21 0 -210134.21 547535.32 1347.5925 441.37618 108.62426 603.02321 132.07577 205.69915 704 36432 0 632.5282 -210134.21 0 -210134.21 547535.32 1347.5875 441.37423 108.62288 603.02597 132.07717 205.69925 705 36432 0 632.53018 -210134.21 0 -210134.21 547535.32 1347.5901 441.37678 108.62369 603.02363 132.07777 205.69951 706 36432 0 632.52975 -210134.21 0 -210134.21 547535.32 1347.5889 441.37698 108.62337 603.02469 132.0782 205.69959 707 36432 0 632.52626 -210134.21 0 -210134.21 547535.32 1347.5851 441.37204 108.62168 603.02688 132.0777 205.69914 708 36432 0 632.52697 -210134.21 0 -210134.21 547535.32 1347.5885 441.37058 108.62181 603.02404 132.07621 205.69875 709 36432 0 632.52804 -210134.21 0 -210134.21 547535.32 1347.5894 441.37236 108.62233 603.02446 132.07591 205.69912 710 36432 0 632.52725 -210134.21 0 -210134.21 547535.32 1347.5873 441.37238 108.62204 603.02535 132.07726 205.69889 711 36432 0 632.52742 -210134.21 0 -210134.21 547535.32 1347.587 441.37345 108.62178 603.02532 132.07826 205.69849 712 36432 0 632.52582 -210134.21 0 -210134.21 547535.32 1347.5843 441.37361 108.61958 603.02914 132.07655 205.69824 713 36432 0 632.52525 -210134.21 0 -210134.21 547535.32 1347.5839 441.37316 108.61872 603.02946 132.07589 205.69789 714 36432 0 632.52554 -210134.21 0 -210134.21 547535.32 1347.5859 441.3713 108.61941 603.02547 132.07714 205.69726 715 36432 0 632.52267 -210134.21 0 -210134.21 547535.32 1347.582 441.36777 108.61826 603.02916 132.07844 205.69745 716 36432 0 632.52484 -210134.21 0 -210134.21 547535.32 1347.5857 441.36982 108.61904 603.02711 132.07836 205.69804 717 36432 0 632.52487 -210134.21 0 -210134.21 547535.32 1347.5861 441.36952 108.61895 603.02622 132.0779 205.6981 718 36432 0 632.52357 -210134.21 0 -210134.21 547535.32 1347.5843 441.36814 108.61825 603.02766 132.07766 205.69791 719 36432 0 632.52462 -210134.21 0 -210134.21 547535.32 1347.5862 441.36903 108.61861 603.02601 132.07731 205.69778 720 36432 0 632.51639 -210134.21 0 -210134.21 547535.32 1347.5752 441.3603 108.61363 603.03247 132.07618 205.69756 721 36432 0 632.5151 -210134.21 0 -210134.21 547535.32 1347.5765 441.35839 108.61038 603.0302 132.07581 205.69722 722 36432 0 632.51566 -210134.21 0 -210134.21 547535.32 1347.5869 441.35311 108.60698 603.02187 132.07739 205.69824 723 36432 0 632.50416 -210134.21 0 -210134.21 547535.32 1347.5746 441.33761 108.60023 603.02897 132.07788 205.70083 724 36432 0 632.50411 -210134.21 0 -210134.21 547535.32 1347.5742 441.33769 108.60045 603.02905 132.07662 205.70186 725 36432 0 632.50645 -210134.21 0 -210134.21 547535.32 1347.5769 441.34127 108.60123 603.02982 132.07464 205.7008 726 36432 0 632.50554 -210134.21 0 -210134.21 547535.32 1347.5746 441.34084 108.60116 603.02944 132.07471 205.70123 727 36432 0 632.50646 -210134.21 0 -210134.21 547535.32 1347.5743 441.34355 108.60153 603.03111 132.07632 205.70141 728 36432 0 632.51034 -210134.21 0 -210134.21 547535.32 1347.5796 441.34819 108.60328 603.02983 132.07681 205.70087 729 36432 0 632.50802 -210134.21 0 -210134.21 547535.32 1347.5762 441.34528 108.60254 603.03113 132.07609 205.70074 730 36432 0 632.50861 -210134.21 0 -210134.21 547535.32 1347.5773 441.34603 108.60248 603.03031 132.07563 205.70066 731 36432 0 632.50737 -210134.21 0 -210134.21 547535.32 1347.5754 441.3449 108.60178 603.03231 132.0762 205.69929 732 36432 0 632.50703 -210134.21 0 -210134.21 547535.32 1347.5749 441.34448 108.60167 603.03215 132.07671 205.69836 733 36432 0 632.50738 -210134.21 0 -210134.21 547535.32 1347.5755 441.34479 108.60185 603.0307 132.07659 205.69903 734 36432 0 632.50618 -210134.21 0 -210134.21 547535.32 1347.5737 441.3437 108.60115 603.03202 132.07693 205.69953 735 36432 0 632.50729 -210134.21 0 -210134.21 547535.32 1347.5756 441.34475 108.6015 603.03115 132.07743 205.6995 736 36432 0 632.50612 -210134.21 0 -210134.21 547535.32 1347.5741 441.34326 108.60101 603.03166 132.07704 205.6995 737 36432 0 632.50687 -210134.21 0 -210134.21 547535.32 1347.5754 441.34402 108.60117 603.0311 132.0764 205.69898 738 36432 0 632.50715 -210134.21 0 -210134.21 547535.32 1347.5762 441.34444 108.60086 603.03142 132.07574 205.69767 739 36432 0 632.50556 -210134.21 0 -210134.21 547535.32 1347.5737 441.34294 108.59999 603.03268 132.07617 205.69748 740 36432 0 632.50546 -210134.21 0 -210134.21 547535.32 1347.5733 441.34329 108.59976 603.03242 132.07741 205.69847 741 36432 0 632.50516 -210134.21 0 -210134.21 547535.32 1347.5732 441.34291 108.59939 603.03313 132.07789 205.69883 742 36432 0 632.50489 -210134.21 0 -210134.21 547535.32 1347.574 441.34166 108.59901 603.03248 132.07821 205.69927 743 36432 0 632.5042 -210134.21 0 -210134.21 547535.32 1347.5735 441.34034 108.59875 603.03187 132.07783 205.69917 744 36432 0 632.50331 -210134.21 0 -210134.21 547535.32 1347.5721 441.33954 108.59829 603.03283 132.07718 205.69861 745 36432 0 632.50503 -210134.21 0 -210134.21 547535.32 1347.5744 441.34173 108.59894 603.03179 132.07727 205.69831 746 36432 0 632.50379 -210134.21 0 -210134.21 547535.32 1347.5714 441.34171 108.59823 603.03422 132.07794 205.69797 747 36432 0 632.50347 -210134.21 0 -210134.21 547535.32 1347.5699 441.34276 108.59774 603.03407 132.07856 205.69829 748 36432 0 632.50249 -210134.21 0 -210134.21 547535.32 1347.5711 441.34118 108.59517 603.03592 132.07811 205.69899 749 36432 0 632.49493 -210134.21 0 -210134.21 547535.32 1347.5719 441.32556 108.58736 603.03608 132.07476 205.70155 750 36432 0 632.4873 -210134.21 0 -210134.21 547535.32 1347.5693 441.31202 108.58056 603.03634 132.07155 205.70326 751 36432 0 632.48599 -210134.21 0 -210134.21 547535.32 1347.5668 441.31191 108.57928 603.03777 132.07184 205.70271 752 36432 0 632.48578 -210134.21 0 -210134.21 547535.32 1347.5645 441.31399 108.57879 603.0384 132.0742 205.70125 753 36432 0 632.48448 -210134.21 0 -210134.21 547535.32 1347.5621 441.31328 108.57809 603.03937 132.07519 205.70085 754 36432 0 632.48332 -210134.21 0 -210134.21 547535.32 1347.5615 441.31115 108.57737 603.03867 132.07503 205.70116 755 36432 0 632.48137 -210134.21 0 -210134.21 547535.32 1347.5594 441.30837 108.57634 603.03965 132.07542 205.70069 756 36432 0 632.48087 -210134.21 0 -210134.21 547535.32 1347.5596 441.30714 108.57584 603.03846 132.07593 205.70024 757 36432 0 632.4804 -210134.21 0 -210134.21 547535.32 1347.5588 441.30681 108.57558 603.03879 132.07606 205.70029 758 36432 0 632.4803 -210134.21 0 -210134.21 547535.32 1347.5585 441.30683 108.57554 603.03914 132.07619 205.70019 759 36432 0 632.48124 -210134.21 0 -210134.21 547535.32 1347.5593 441.30858 108.57586 603.03897 132.07635 205.70005 760 36432 0 632.48121 -210134.21 0 -210134.21 547535.32 1347.5585 441.30956 108.57554 603.03992 132.07659 205.69973 761 36432 0 632.48096 -210134.21 0 -210134.21 547535.32 1347.5586 441.3089 108.57537 603.03976 132.07662 205.6996 762 36432 0 632.48073 -210134.21 0 -210134.21 547535.32 1347.5586 441.30834 108.57521 603.03965 132.07664 205.69956 763 36432 0 632.48035 -210134.21 0 -210134.21 547535.32 1347.5586 441.30751 108.57498 603.03947 132.07674 205.69949 764 36432 0 632.47961 -210134.21 0 -210134.21 547535.32 1347.5581 441.30629 108.57447 603.03944 132.07707 205.69941 765 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108.56863 603.04249 132.07843 205.69815 774 36432 0 632.47433 -210134.21 0 -210134.21 547535.32 1347.554 441.30052 108.56852 603.04243 132.07833 205.6982 775 36432 0 632.47413 -210134.21 0 -210134.21 547535.32 1347.5536 441.3004 108.56839 603.04258 132.0779 205.69855 776 36432 0 632.47354 -210134.21 0 -210134.21 547535.32 1347.5531 441.29943 108.56804 603.04259 132.07733 205.69891 777 36432 0 632.47277 -210134.21 0 -210134.21 547535.32 1347.5531 441.29765 108.56754 603.0423 132.0771 205.6989 778 36432 0 632.47278 -210134.21 0 -210134.21 547535.32 1347.5535 441.29749 108.56735 603.04227 132.07743 205.69875 779 36432 0 632.47279 -210134.21 0 -210134.21 547535.32 1347.5531 441.29788 108.56735 603.04243 132.07759 205.69887 780 36432 0 632.47232 -210134.21 0 -210134.21 547535.32 1347.5527 441.29716 108.56716 603.04242 132.07746 205.69895 781 36432 0 632.47227 -210134.21 0 -210134.21 547535.32 1347.5531 441.29676 108.56689 603.04226 132.07734 205.69892 782 36432 0 632.47196 -210134.21 0 -210134.21 547535.32 1347.5529 441.29641 108.56663 603.04236 132.07713 205.69912 783 36432 0 632.47175 -210134.21 0 -210134.21 547535.32 1347.5522 441.2964 108.56668 603.04253 132.07714 205.69946 784 36432 0 632.47222 -210134.21 0 -210134.21 547535.32 1347.5544 441.29599 108.56625 603.04222 132.07793 205.69908 785 36432 0 632.47036 -210134.21 0 -210134.21 547535.32 1347.5523 441.29413 108.56463 603.04289 132.07784 205.69942 786 36432 0 632.46717 -210134.21 0 -210134.21 547535.32 1347.5493 441.29069 108.56147 603.0445 132.07575 205.70068 787 36432 0 632.4653 -210134.21 0 -210134.21 547535.32 1347.5504 441.28745 108.55805 603.04471 132.0749 205.70111 788 36432 0 632.45943 -210134.21 0 -210134.21 547535.32 1347.5471 441.27926 108.55193 603.04667 132.07791 205.70117 789 36432 0 632.45527 -210134.21 0 -210134.21 547535.32 1347.5453 441.27301 108.54752 603.04716 132.07823 205.70232 790 36432 0 632.45475 -210134.21 0 -210134.21 547535.32 1347.5454 441.272 108.54684 603.04718 132.07718 205.70345 791 36432 0 632.45299 -210134.21 0 -210134.21 547535.32 1347.5438 441.26912 108.5461 603.04769 132.07553 205.70265 792 36432 0 632.45447 -210134.21 0 -210134.21 547535.32 1347.5453 441.27144 108.54663 603.04582 132.07488 205.70325 793 36432 0 632.45011 -210134.21 0 -210134.21 547535.32 1347.5391 441.26646 108.5448 603.04851 132.07434 205.70238 794 36432 0 632.44967 -210134.21 0 -210134.21 547535.32 1347.5395 441.26471 108.54482 603.04806 132.07504 205.70124 795 36432 0 632.45047 -210134.21 0 -210134.21 547535.32 1347.5407 441.26557 108.54516 603.04755 132.07578 205.70156 796 36432 0 632.44953 -210134.21 0 -210134.21 547535.32 1347.5395 441.26434 108.54471 603.04817 132.07614 205.70161 797 36432 0 632.44987 -210134.21 0 -210134.21 547535.32 1347.5404 441.26447 108.54477 603.04755 132.07624 205.7013 798 36432 0 632.45021 -210134.21 0 -210134.21 547535.32 1347.5403 441.26541 108.54491 603.04811 132.07588 205.70125 799 36432 0 632.45021 -210134.21 0 -210134.21 547535.32 1347.5403 441.26541 108.54491 603.04811 132.07588 205.70125 Loop time of 1128.09 on 2 procs for 799 steps with 36432 atoms 99.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -210121.240442695 -210134.205196678 -210134.205196678 Force two-norm initial, final = 12.947014 0.00045466864 Force max component initial, final = 0.89705535 5.3586982e-05 Final line search alpha, max atom move = 0.03125 1.6745932e-06 Iterations, force evaluations = 799 3955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1102.9 | 1113.5 | 1124.1 | 31.8 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.8026 | 13.437 | 24.07 | 290.1 | 1.19 Output | 0.15547 | 0.1654 | 0.17533 | 2.4 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9926 | | | 0.09 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 11321 ave 11324 max 11318 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: 765072 ave 765072 max 765072 min Histogram: 2 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1530144 Ave neighs/atom = 42 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 = 40 59 13 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 : 799 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) = 13.21 | 13.21 | 13.21 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 799 36432 0 632.45021 -210134.21 0 -210134.21 547535.32 1347.5403 441.26541 108.54491 603.04811 132.07588 205.70125 800 36432 0 232.27277 -210134.26 0 -210134.26 547612.42 867.43518 67.161242 -237.7781 606.74622 -35.838058 45.999926 801 36432 0 3.9349836 -210134.29 0 -210134.29 547656.4 527.49827 -126.35832 -389.335 608.97069 14.327004 20.13582 802 36432 0 -2.9960006 -210134.33 0 -210134.33 547657.6 372.89309 -88.261652 -293.61944 606.41031 -30.541725 -21.163554 803 36432 0 2.7931137 -210134.36 0 -210134.36 547656.36 244.53757 -44.751035 -191.4072 591.63177 86.404992 48.352964 804 36432 0 0.41294075 -210134.38 0 -210134.38 547656.7 144.66517 -20.518417 -122.90793 571.08898 -98.860422 -51.019301 805 36432 0 -1.4250571 -210134.4 0 -210134.4 547656.97 64.42011 -2.6960998 -65.999181 545.80972 -50.299786 -26.773177 806 36432 0 0.095804841 -210134.4 0 -210134.4 547656.64 57.121437 -0.99143721 -55.842585 526.88597 53.900551 28.816699 807 36432 0 0.95443528 -210134.42 0 -210134.42 547656.4 44.727261 0.14699068 -42.010945 489.23907 -0.77075052 -0.24377205 808 36432 0 -1.8013898 -210134.43 0 -210134.43 547656.86 33.588643 -2.4625438 -36.530269 450.19575 2.8494687 1.5967987 809 36432 0 2.9320279 -210134.44 0 -210134.44 547655.88 32.611353 2.3808046 -26.196074 410.62441 -11.351809 -5.8601425 810 36432 0 -6.3202519 -210134.45 0 -210134.45 547657.6 18.323251 -6.786966 -30.49704 370.50574 51.046709 27.237769 811 36432 0 -0.19879143 -210134.45 0 -210134.45 547656.35 21.959373 -0.55982369 -21.995924 330.70294 -75.182832 -40.044163 812 36432 0 4.7888256 -210134.46 0 -210134.46 547655.33 23.281579 4.5127374 -13.427839 290.53549 -72.400122 -38.488105 813 36432 0 1.7410519 -210134.46 0 -210134.46 547655.91 19.082417 1.4406118 -15.299873 284.47679 8.8181195 4.8339922 814 36432 0 -7.4290684 -210134.47 0 -210134.47 547657.62 8.142728 -7.6907535 -22.73918 243.90718 -2.3274488 -1.2568353 815 36432 0 30.619512 -210134.48 0 -210134.48 547650.21 43.486399 30.43577 17.936367 203.44928 19.321263 10.725472 816 36432 0 -29.568275 -210134.48 0 -210134.48 547661.81 -17.206395 -29.743513 -41.754918 183.30062 -52.097413 -28.020301 817 36432 0 -95.158927 -210134.48 0 -210134.48 547674.42 -85.283855 -95.306108 -104.88682 142.78309 -61.944327 -33.997007 818 36432 0 -51.715062 -210134.48 0 -210134.48 547666.01 -43.172649 -51.846429 -60.126109 132.57791 1.151638 0.088231528 819 36432 0 9.5584269 -210134.48 0 -210134.48 547654.17 17.806644 9.4609481 1.4076882 127.60152 -1.1302914 -0.52770722 820 36432 0 -33.006566 -210134.49 0 -210134.49 547662.34 -27.627707 -33.099217 -38.292775 87.056561 15.361784 8.3712003 821 36432 0 2.421436 -210134.49 0 -210134.49 547655.48 7.5173204 2.359344 -2.6123562 77.049185 -17.282287 -9.1614559 822 36432 0 103.82723 -210134.49 0 -210134.49 547635.85 106.2349 103.86524 101.38155 36.648836 -6.5574817 -3.8316628 823 36432 0 74.163555 -210134.49 0 -210134.49 547641.53 73.690549 74.244571 74.555545 -3.9517893 18.245066 9.2476376 824 36432 0 29.680772 -210134.49 0 -210134.49 547650.11 29.228896 29.737626 30.075794 -6.499943 1.1376315 0.27128572 825 36432 0 3.4626673 -210134.49 0 -210134.49 547655.18 3.0404669 3.4989572 3.8485779 -6.3417694 -0.60557222 -0.45160842 826 36432 0 0.78185358 -210134.49 0 -210134.49 547655.7 0.36331147 0.81163353 1.1706157 -6.189133 0.25412626 0.083542216 827 36432 0 -1.6969527 -210134.49 0 -210134.49 547656.18 -2.0471292 -1.6858299 -1.357899 -5.5578897 -1.1567795 -0.54579859 828 36432 0 -2.2722321 -210134.49 0 -210134.49 547656.29 -2.4627105 -2.3194795 -2.0345064 -3.0385169 2.755065 1.6853719 829 36432 0 -1.0988079 -210134.49 0 -210134.49 547656.07 -1.0925642 -1.1938789 -1.0099806 -0.50752018 2.7581092 1.6930168 830 36432 0 -0.53545145 -210134.49 0 -210134.49 547655.96 -0.50748168 -0.61981972 -0.47905294 -0.49190108 0.20158921 0.23622064 831 36432 0 -0.065724954 -210134.49 0 -210134.49 547655.87 -0.044227391 -0.13412512 -0.018822347 -0.47515269 -0.1390346 -0.035870166 832 36432 0 0.44741061 -210134.49 0 -210134.49 547655.77 0.44157851 0.41900036 0.48165298 -0.43213688 0.01505574 -0.085020293 833 36432 0 -0.17378024 -210134.49 0 -210134.49 547655.89 -0.26219476 -0.076993649 -0.18215232 -0.26887943 0.37001083 0.090398411 834 36432 0 -0.56788219 -210134.49 0 -210134.49 547655.96 -0.71020014 -0.37571645 -0.61772998 -0.10608348 0.00478503 -0.024365411 835 36432 0 0.037217447 -210134.49 0 -210134.49 547655.85 -0.082891027 0.20116641 -0.0066230444 -0.067104907 -0.080147098 -0.02456506 836 36432 0 0.097589683 -210134.49 0 -210134.49 547655.84 0.0085753375 0.21403576 0.070157957 -0.059725892 0.075423849 0.048809784 837 36432 0 -0.46098225 -210134.49 0 -210134.49 547655.94 -0.14002035 -0.93176013 -0.31116628 0.0030031136 -0.20505005 -0.23976904 838 36432 0 -0.50689265 -210134.49 0 -210134.49 547655.95 0.3012899 -1.6734775 -0.1484903 0.099161279 0.047347302 -0.13318741 839 36432 0 0.4860497 -210134.49 0 -210134.49 547655.76 1.2904239 -0.64408792 0.81181315 0.17521487 0.11373859 0.1384522 840 36432 0 -0.17678447 -210134.49 0 -210134.49 547655.89 0.082619998 -0.4600124 -0.15296101 0.26706713 -0.56542951 -0.20708833 841 36432 0 -0.55352359 -210134.49 0 -210134.49 547655.96 -0.82171713 -0.050665856 -0.78818777 0.33939155 -0.088232225 -0.017877973 842 36432 0 0.055915239 -210134.49 0 -210134.49 547655.85 -0.16574671 0.46705789 -0.13356546 0.32819921 0.10005948 0.055165642 843 36432 0 0.26301552 -210134.49 0 -210134.49 547655.81 0.16745914 0.45355656 0.16803087 0.29881466 -0.15636352 -0.098495763 844 36432 0 -0.030125265 -210134.49 0 -210134.49 547655.86 0.23393532 -0.48400825 0.15969714 0.19462645 0.079459979 0.023921356 845 36432 0 -0.15702341 -210134.49 0 -210134.49 547655.89 0.22625708 -0.81465943 0.11733212 0.1104324 -0.10434592 -0.040199582 846 36432 0 0.25394635 -210134.49 0 -210134.49 547655.81 0.52535254 -0.20353294 0.44001945 -0.048380067 0.31041194 0.19199245 847 36432 0 0.39256179 -210134.49 0 -210134.49 547655.78 0.29686081 0.60650344 0.27432112 -0.35688866 -0.38476552 -0.21761133 848 36432 0 0.045795231 -210134.49 0 -210134.49 547655.85 -0.42096157 0.90456147 -0.3462142 -0.66599236 -0.24546082 -0.17115877 849 36432 0 0.010791502 -210134.49 0 -210134.49 547655.85 -0.39556315 0.74226103 -0.31432337 -0.65346424 0.077281118 0.02443004 850 36432 0 -0.057983193 -210134.49 0 -210134.49 547655.87 -0.1120118 -0.017671418 -0.044266359 -0.56365494 -0.18517773 -0.045927864 851 36432 0 -0.012125613 -210134.49 0 -210134.49 547655.86 0.014787077 -0.13603562 0.084871709 -0.52451241 0.093730023 0.074102559 852 36432 0 0.29710582 -210134.49 0 -210134.49 547655.8 0.62133626 -0.38404952 0.6540307 -0.20533553 0.035854982 -0.24446326 853 36432 0 -0.1990465 -210134.49 0 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0 -210134.49 547656.41 -2.9103861 -2.8680785 -2.8125196 -0.68050506 -0.25215071 -0.56410477 862 36432 0 -0.4153037 -210134.49 0 -210134.49 547655.94 -0.33341743 -0.69359994 -0.21889374 -0.79553717 0.043288467 -0.27213702 863 36432 0 0.38296986 -210134.49 0 -210134.49 547655.78 0.41533336 0.21884769 0.51472853 -0.75005413 0.015995565 0.16754823 864 36432 0 0.2916536 -210134.49 0 -210134.49 547655.8 0.19534975 0.42160237 0.25800868 -0.59428604 -0.24156651 0.28618192 865 36432 0 -0.33294864 -210134.49 0 -210134.49 547655.92 -0.51072375 -0.029270368 -0.4588518 -0.43350519 0.21286206 0.093939522 866 36432 0 -0.30712872 -210134.49 0 -210134.49 547655.92 -0.49281892 0.036743627 -0.46531086 -0.27133482 -0.031431752 -0.38038687 867 36432 0 0.60990093 -210134.49 0 -210134.49 547655.74 0.51150696 0.82150361 0.49669221 0.044574497 -0.10148942 -0.22629056 868 36432 0 0.19527002 -210134.49 0 -210134.49 547655.82 0.13995602 0.32510014 0.12075391 0.12101568 0.11286373 0.083011162 869 36432 0 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5.1559093 0.5180261 1.4016761 1011 36432 0 -2.5079867 -210134.49 0 -210134.49 547656.4 -2.9672041 -2.7625734 -1.7941827 6.17256 -2.3585913 -0.18771949 1012 36432 0 2.8217522 -210134.49 0 -210134.49 547655.39 6.5607152 1.0677141 0.83682711 8.0001188 1.1483005 -0.6649501 1013 36432 0 0.49636009 -210134.49 0 -210134.49 547655.85 7.8129192 -2.0263653 -4.2974736 9.8921009 -0.12081189 -1.0847107 1014 36432 0 -4.3123839 -210134.49 0 -210134.49 547656.78 -1.2076153 -4.4648161 -7.2647201 10.954944 1.3048705 4.481849 1015 36432 0 1.5824712 -210134.49 0 -210134.49 547655.65 -1.1777019 4.1657813 1.7593342 11.586078 -5.3184882 -1.6025616 1016 36432 0 6.0365813 -210134.49 0 -210134.49 547654.8 -2.2629783 10.887308 9.4854139 11.723882 -2.1883158 -3.6653128 1017 36432 0 -0.58686662 -210134.49 0 -210134.49 547656.08 -7.5401425 3.2976405 2.4819021 10.920393 3.3924273 1.2737254 1018 36432 0 -8.0081466 -210134.49 0 -210134.49 547657.51 -10.831665 -6.6836574 -6.5091178 8.9578027 0.75544694 3.0597391 1019 36432 0 -2.125887 -210134.49 0 -210134.49 547656.38 -3.3322459 -1.6920412 -1.3533739 8.1244585 -1.7326153 0.48090387 1020 36432 0 0.37188912 -210134.49 0 -210134.49 547655.89 -0.42243442 0.63127597 0.90682582 7.7547207 0.49567328 0.54938597 1021 36432 0 1.378626 -210134.49 0 -210134.49 547655.7 1.9013048 1.2471653 0.98740805 6.2374984 -1.0138814 -2.2415047 1022 36432 0 -0.32762841 -210134.49 0 -210134.49 547656.03 2.1899866 -1.0263647 -2.1465071 3.2578274 1.8144449 -0.64650164 1023 36432 0 -0.78268738 -210134.49 0 -210134.49 547656.11 2.2439097 -1.5936844 -2.9982874 1.8638955 0.21542426 -0.17466118 1024 36432 0 0.95260466 -210134.49 0 -210134.49 547655.78 2.7752618 0.52232416 -0.43977197 1.963738 -0.49318676 -0.048706895 1025 36432 0 -0.061102276 -210134.49 0 -210134.49 547655.97 0.74520298 -0.19421055 -0.73429926 1.9971129 0.70180095 0.47165972 1026 36432 0 -0.87095 -210134.49 0 -210134.49 547656.13 -1.0852627 -0.71313158 -0.81445574 1.9855714 0.24968835 0.035476432 1027 36432 0 0.20562871 -210134.49 0 -210134.49 547655.92 0.072277859 0.32222109 0.22238717 1.8941713 -0.2771211 -0.14683146 1028 36432 0 1.4579013 -210134.49 0 -210134.49 547655.68 1.5804897 1.4294201 1.363794 1.5279715 0.27392496 0.31878621 1029 36432 0 0.24950273 -210134.49 0 -210134.49 547655.91 1.2327177 -0.25453011 -0.22967934 0.09764451 0.17095292 0.32385099 1030 36432 0 -0.086508443 -210134.49 0 -210134.49 547655.98 0.64942782 -0.44651043 -0.46244272 0.13804076 -0.30780721 -0.18574163 1031 36432 0 -0.41442838 -210134.49 0 -210134.49 547656.04 -0.24795518 -0.45467489 -0.54065507 0.22136956 -0.092334329 -0.39619182 1032 36432 0 -0.14118714 -210134.49 0 -210134.49 547655.99 -0.050854898 -0.14482588 -0.22788066 0.22607055 0.1041946 -0.11791458 1033 36432 0 -0.021399357 -210134.49 0 -210134.49 547655.96 0.05837719 -0.024354632 -0.098220629 0.22182866 -0.022378352 -0.06765244 1034 36432 0 -0.021399357 -210134.49 0 -210134.49 547655.96 0.05837719 -0.024354632 -0.098220629 0.22182866 -0.022378352 -0.06765244 Loop time of 547.059 on 2 procs for 235 steps with 36432 atoms 99.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -210134.205196679 -210134.487998852 -210134.487998852 Force two-norm initial, final = 591.93122 0.13426342 Force max component initial, final = 460.51475 0.073474683 Final line search alpha, max atom move = 6.2723274e-07 4.6085727e-08 Iterations, force evaluations = 235 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.05 | 538.11 | 544.17 | 26.1 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5221 | 7.5921 | 13.662 | 220.3 | 1.39 Output | 0.042505 | 0.045393 | 0.048281 | 1.4 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.312 | | | 0.24 Nlocal: 18216 ave 18228 max 18204 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 11323 ave 11331 max 11315 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: 765264 ave 765768 max 764760 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1530528 Ave neighs/atom = 42.01054 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:27:56