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 (57.590085 88.206125 16.615176) with tilt (0 -0.40041846 0) 1 by 2 by 1 MPI processor grid reading atoms ... 5616 atoms reading velocities ... 5616 velocities read_data CPU = 0.033 seconds Changing box ... triclinic box = (0 0 0) to (57.590085 88.206125 16.615176) with tilt (0 -0.40041846 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_793141037706_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 23 5 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) = 6.245 | 6.245 | 6.245 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 5616 0 2721.638 -32369.173 0 -32369.173 84401.739 4513.8153 1927.6694 1723.4294 1596.6949 -24.987009 49.365325 1 5616 0 2666.9458 -32370.019 0 -32370.019 84401.739 4515.8377 1870.0879 1614.9117 1676.3912 8.1351878 94.708051 2 5616 0 2657.1832 -32370.689 0 -32370.689 84401.739 4531.9366 1867.8084 1571.8048 1707.4206 73.770544 103.34594 3 5616 0 2655.2922 -32371.094 0 -32371.094 84401.739 4601.8715 1849.4183 1514.587 1745.0021 151.2307 74.460604 4 5616 0 2691.927 -32371.483 0 -32371.483 84401.739 4680.7847 1889.7199 1505.2765 1704.2422 181.21985 49.080616 5 5616 0 2690.2019 -32371.737 0 -32371.737 84401.739 4653.5428 1897.9616 1519.1012 1683.5957 190.53845 35.530552 6 5616 0 2653.5303 -32372.277 0 -32372.277 84401.739 4612.1906 1836.4221 1511.9783 1677.9276 173.63875 15.015103 7 5616 0 2644.3582 -32372.392 0 -32372.392 84401.739 4593.812 1819.9361 1519.3266 1673.3316 177.38244 12.910388 8 5616 0 2645.8686 -32372.47 0 -32372.47 84401.739 4583.9788 1816.3557 1537.2712 1658.4944 183.18444 8.1013883 9 5616 0 2639.9138 -32372.518 0 -32372.518 84401.739 4572.5695 1806.7311 1540.4406 1650.5836 191.67401 1.8502896 10 5616 0 2629.9867 -32372.58 0 -32372.58 84401.739 4570.9025 1794.4199 1524.6378 1652.3334 182.58069 2.0046751 11 5616 0 2627.5606 -32372.613 0 -32372.613 84401.739 4569.6481 1793.1868 1519.8468 1651.6367 176.29671 4.5677928 12 5616 0 2623.1967 -32372.643 0 -32372.643 84401.739 4565.7394 1789.7676 1514.0832 1652.6025 175.96209 5.1083268 13 5616 0 2618.9536 -32372.67 0 -32372.67 84401.739 4560.4508 1784.603 1511.8069 1652.103 180.54095 2.6095926 14 5616 0 2617.9957 -32372.683 0 -32372.683 84401.739 4557.8057 1783.2668 1512.9147 1649.0356 182.67541 1.3385312 15 5616 0 2614.9121 -32372.697 0 -32372.697 84401.739 4554.5021 1779.4917 1510.7424 1649.0149 183.79521 2.0654507 16 5616 0 2602.9893 -32372.742 0 -32372.742 84401.739 4535.7367 1765.3748 1507.8564 1641.9087 179.6172 6.0074432 17 5616 0 2585.7162 -32372.789 0 -32372.789 84401.739 4515.1422 1746.1434 1495.863 1636.5281 180.01623 6.5625189 18 5616 0 2570.0699 -32372.832 0 -32372.832 84401.739 4499.2582 1728.6305 1482.321 1630.4633 179.25913 7.65718 19 5616 0 2570.3571 -32372.852 0 -32372.852 84401.739 4499.4269 1728.6569 1482.9874 1629.0446 179.51059 8.2461554 20 5616 0 2570.123 -32372.871 0 -32372.871 84401.739 4502.2448 1728.9862 1479.1378 1631.1077 183.55532 5.45496 21 5616 0 2569.6817 -32372.883 0 -32372.883 84401.739 4504.8176 1727.9714 1476.2562 1632.0704 183.41131 3.909697 22 5616 0 2568.6266 -32372.889 0 -32372.889 84401.739 4503.7111 1725.6204 1476.5483 1631.5087 181.68573 4.7096484 23 5616 0 2566.2931 -32372.894 0 -32372.894 84401.739 4500.4743 1722.3109 1476.094 1631.7531 181.08709 4.6270476 24 5616 0 2563.824 -32372.902 0 -32372.902 84401.739 4495.8059 1717.4394 1478.2268 1629.8104 178.91741 5.5959591 25 5616 0 2560.1088 -32372.911 0 -32372.911 84401.739 4491.9558 1710.7636 1477.6069 1629.2091 179.68761 5.0942259 26 5616 0 2556.8046 -32372.928 0 -32372.928 84401.739 4491.5191 1707.9871 1470.9075 1631.5106 181.67917 2.6870431 27 5616 0 2556.6118 -32372.945 0 -32372.945 84401.739 4494.7527 1707.9813 1467.1014 1631.7229 182.10954 3.5271872 28 5616 0 2554.8148 -32372.954 0 -32372.954 84401.739 4496.1048 1706.8972 1461.4423 1634.2095 181.81264 3.625069 29 5616 0 2553.1067 -32372.958 0 -32372.958 84401.739 4493.8038 1705.1769 1460.3394 1634.6361 181.03554 3.3643789 30 5616 0 2551.2398 -32372.964 0 -32372.964 84401.739 4490.1698 1701.7053 1461.8443 1633.2884 179.98341 4.5931192 31 5616 0 2548.761 -32372.969 0 -32372.969 84401.739 4487.6987 1698.8658 1459.7185 1633.6242 180.26848 4.7830102 32 5616 0 2544.8179 -32372.98 0 -32372.98 84401.739 4481.5569 1694.7066 1458.1903 1630.2001 182.33068 4.7970049 33 5616 0 2540.8547 -32372.99 0 -32372.99 84401.739 4479.4762 1690.4171 1452.6707 1631.5485 180.20383 6.1729313 34 5616 0 2538.4557 -32372.999 0 -32372.999 84401.739 4477.6014 1688.5249 1449.2408 1630.3292 178.2445 6.2759337 35 5616 0 2533.1721 -32373.01 0 -32373.01 84401.739 4474.0284 1683.696 1441.792 1629.2447 176.10228 7.2930054 36 5616 0 2529.0139 -32373.023 0 -32373.023 84401.739 4470.9303 1678.8588 1437.2525 1629.2271 177.28113 7.0915507 37 5616 0 2526.2988 -32373.035 0 -32373.035 84401.739 4466.9108 1674.9503 1437.0353 1626.3685 181.05499 3.721319 38 5616 0 2523.3115 -32373.04 0 -32373.04 84401.739 4463.8878 1670.6054 1435.4413 1625.9969 182.01238 3.3983592 39 5616 0 2522.1239 -32373.045 0 -32373.045 84401.739 4462.4504 1669.0417 1434.8795 1625.8242 180.65269 4.6225467 40 5616 0 2521.9911 -32373.047 0 -32373.047 84401.739 4462.2423 1669.0412 1434.6898 1625.6143 179.74533 4.6883802 41 5616 0 2521.2504 -32373.048 0 -32373.048 84401.739 4462.4987 1668.2063 1433.0463 1626.7273 178.77592 5.4566806 42 5616 0 2521.0052 -32373.051 0 -32373.051 84401.739 4462.4827 1668.1245 1432.4083 1626.332 178.46521 5.4545247 43 5616 0 2519.0639 -32373.055 0 -32373.055 84401.739 4462.0505 1665.8909 1429.2505 1627.449 179.59484 4.7491737 44 5616 0 2517.5846 -32373.06 0 -32373.06 84401.739 4461.177 1663.7014 1427.8755 1626.7083 181.53553 3.9812822 45 5616 0 2517.0049 -32373.063 0 -32373.063 84401.739 4460.323 1662.6655 1428.0263 1626.0131 180.74818 4.4696968 46 5616 0 2516.0575 -32373.064 0 -32373.064 84401.739 4459.7873 1661.5294 1426.8559 1626.8639 179.32124 5.0547201 47 5616 0 2515.7108 -32373.065 0 -32373.065 84401.739 4458.9687 1660.9995 1427.1642 1626.1016 179.01133 5.3061353 48 5616 0 2513.0299 -32373.069 0 -32373.069 84401.739 4457.0159 1657.6985 1424.3752 1626.771 178.0033 6.1441915 49 5616 0 2508.6349 -32373.076 0 -32373.076 84401.739 4453.0573 1652.4944 1420.3529 1625.2919 178.69278 5.8389549 50 5616 0 2507.6853 -32373.08 0 -32373.08 84401.739 4452.9759 1651.6909 1418.3892 1622.9242 179.61482 5.2513 51 5616 0 2505.0608 -32373.082 0 -32373.082 84401.739 4452.6691 1649.1293 1413.3841 1623.5109 180.22543 4.8463817 52 5616 0 2501.3953 -32373.089 0 -32373.089 84401.739 4449.9944 1644.7449 1409.4466 1625.2406 179.2564 4.834395 53 5616 0 2500.3247 -32373.094 0 -32373.094 84401.739 4448.2179 1642.7531 1410.003 1623.1877 178.24966 5.113342 54 5616 0 2499.2164 -32373.097 0 -32373.097 84401.739 4447.5735 1640.9362 1409.1397 1622.8645 178.37134 5.7380584 55 5616 0 2498.1104 -32373.099 0 -32373.099 84401.739 4446.3109 1639.7916 1408.2286 1622.894 178.88685 5.2813869 56 5616 0 2498.0861 -32373.1 0 -32373.1 84401.739 4446.3543 1639.7657 1408.1383 1622.5329 178.95728 4.9444175 57 5616 0 2497.6415 -32373.1 0 -32373.1 84401.739 4446.8948 1639.2876 1406.742 1623.3433 178.88896 4.9568454 58 5616 0 2497.7913 -32373.102 0 -32373.102 84401.739 4447.055 1639.5563 1406.7625 1622.6781 178.915 4.9035157 59 5616 0 2496.1923 -32373.104 0 -32373.104 84401.739 4446.8246 1637.6557 1404.0968 1623.6953 179.07377 4.9933779 60 5616 0 2494.0433 -32373.107 0 -32373.107 84401.739 4446.311 1634.5196 1401.2994 1623.1952 178.72416 5.1368409 61 5616 0 2492.2223 -32373.109 0 -32373.109 84401.739 4445.6915 1631.6058 1399.3696 1622.8935 178.8682 5.1551874 62 5616 0 2489.454 -32373.111 0 -32373.111 84401.739 4444.1404 1627.4955 1396.726 1623.1097 178.40325 5.4432325 63 5616 0 2485.9666 -32373.114 0 -32373.114 84401.739 4441.0431 1622.3983 1394.4584 1621.6543 178.78808 5.5474911 64 5616 0 2481.9265 -32373.119 0 -32373.119 84401.739 4438.58 1617.599 1389.6004 1622.0297 178.31259 6.3212886 65 5616 0 2478.6292 -32373.125 0 -32373.125 84401.739 4437.2192 1614.2535 1384.4148 1621.8821 178.66601 6.0109291 66 5616 0 2476.9406 -32373.129 0 -32373.129 84401.739 4437.1066 1612.2815 1381.4336 1621.7205 179.07105 5.7768543 67 5616 0 2474.8254 -32373.132 0 -32373.132 84401.739 4436.2267 1609.8714 1378.3781 1621.7982 178.27988 5.9479461 68 5616 0 2473.2557 -32373.133 0 -32373.133 84401.739 4435.4938 1608.0292 1376.244 1621.5488 178.17707 5.8332222 69 5616 0 2472.5594 -32373.135 0 -32373.135 84401.739 4434.9132 1607.1312 1375.6339 1621.0675 178.71595 5.5586281 70 5616 0 2471.9657 -32373.137 0 -32373.137 84401.739 4434.1974 1606.2419 1375.4578 1620.795 178.59041 5.6336349 71 5616 0 2471.5785 -32373.137 0 -32373.137 84401.739 4433.4888 1605.7688 1375.4778 1620.74 178.6844 5.581109 72 5616 0 2471.557 -32373.137 0 -32373.137 84401.739 4433.4289 1605.4996 1375.7426 1620.5015 178.80965 5.4876386 73 5616 0 2471.3181 -32373.137 0 -32373.137 84401.739 4433.5194 1605.0752 1375.3599 1620.4397 178.59011 5.5415432 74 5616 0 2471.0341 -32373.138 0 -32373.138 84401.739 4433.5691 1604.6587 1374.8745 1620.0086 178.57512 5.3945741 75 5616 0 2470.5772 -32373.138 0 -32373.138 84401.739 4433.3442 1604.1639 1374.2235 1620.1127 178.32638 5.3898097 76 5616 0 2470.2635 -32373.138 0 -32373.138 84401.739 4433.1823 1603.7548 1373.8534 1619.9816 178.48318 5.2412231 77 5616 0 2470.1482 -32373.139 0 -32373.139 84401.739 4433.2034 1603.4979 1373.7433 1619.7635 178.62872 5.1526021 78 5616 0 2470.0503 -32373.139 0 -32373.139 84401.739 4433.2463 1603.3291 1373.5753 1619.8333 178.47653 5.2242335 79 5616 0 2469.9552 -32373.139 0 -32373.139 84401.739 4433.2441 1603.1486 1373.473 1619.7935 178.55493 5.2024872 80 5616 0 2469.2391 -32373.139 0 -32373.139 84401.739 4433.1434 1602.0619 1372.5121 1620.0041 178.27422 5.4153703 81 5616 0 2467.6246 -32373.14 0 -32373.14 84401.739 4432.5784 1600.0078 1370.2876 1620.3822 178.48745 5.5781707 82 5616 0 2467.1562 -32373.141 0 -32373.141 84401.739 4432.458 1599.3648 1369.6459 1620.3678 178.59754 5.5422235 83 5616 0 2466.4919 -32373.141 0 -32373.141 84401.739 4432.8978 1598.1511 1368.4269 1620.8931 178.90717 5.2723079 84 5616 0 2466.0194 -32373.142 0 -32373.142 84401.739 4433.128 1597.047 1367.8832 1620.483 178.95203 5.1195711 85 5616 0 2465.9582 -32373.142 0 -32373.142 84401.739 4432.6583 1596.9917 1368.2247 1619.7355 178.69829 5.3553807 86 5616 0 2465.6446 -32373.143 0 -32373.143 84401.739 4432.4693 1596.6947 1367.7698 1619.9317 178.64473 5.4718797 87 5616 0 2465.3988 -32373.143 0 -32373.143 84401.739 4432.3979 1596.4287 1367.3698 1620.0694 178.54164 5.4723964 88 5616 0 2465.119 -32373.143 0 -32373.143 84401.739 4432.2812 1596.077 1366.9988 1619.9632 178.61281 5.4195401 89 5616 0 2465.0213 -32373.143 0 -32373.143 84401.739 4432.2549 1595.9826 1366.8262 1619.997 178.62413 5.4430683 90 5616 0 2465.1275 -32373.143 0 -32373.143 84401.739 4432.3392 1596.0902 1366.9532 1619.7688 178.61408 5.4056415 91 5616 0 2464.9445 -32373.143 0 -32373.143 84401.739 4432.578 1595.8319 1366.4236 1620.0723 178.58234 5.3640079 92 5616 0 2464.8 -32373.143 0 -32373.143 84401.739 4432.6581 1595.559 1366.1827 1619.9316 178.51746 5.2876462 93 5616 0 2464.2835 -32373.144 0 -32373.144 84401.739 4432.2902 1594.7332 1365.8272 1619.4568 178.7092 5.3373668 94 5616 0 2463.0476 -32373.144 0 -32373.144 84401.739 4431.8242 1592.9799 1364.3386 1619.8535 178.49992 5.4847034 95 5616 0 2462.3826 -32373.145 0 -32373.145 84401.739 4431.4829 1591.9454 1363.7194 1619.6672 178.52779 5.406843 96 5616 0 2462.4549 -32373.145 0 -32373.145 84401.739 4431.5931 1592.0599 1363.7119 1619.3402 178.65654 5.321606 97 5616 0 2462.2308 -32373.145 0 -32373.145 84401.739 4431.8097 1591.9584 1362.9244 1619.7649 178.48986 5.3404075 98 5616 0 2462.1153 -32373.145 0 -32373.145 84401.739 4431.8186 1591.8837 1362.6435 1619.9346 178.49551 5.3141397 99 5616 0 2462.1183 -32373.145 0 -32373.145 84401.739 4431.7888 1591.8608 1362.7054 1619.8058 178.5954 5.3165655 100 5616 0 2461.9953 -32373.145 0 -32373.145 84401.739 4431.7396 1591.6778 1362.5684 1619.8817 178.5699 5.3997858 101 5616 0 2461.8279 -32373.145 0 -32373.145 84401.739 4431.5225 1591.3263 1362.6348 1619.5957 178.68584 5.4621244 102 5616 0 2461.4291 -32373.145 0 -32373.145 84401.739 4431.3411 1590.7023 1362.244 1619.677 178.65065 5.6096678 103 5616 0 2461.2543 -32373.145 0 -32373.145 84401.739 4431.3831 1590.5377 1361.8422 1619.9829 178.56724 5.6257104 104 5616 0 2461.3005 -32373.146 0 -32373.146 84401.739 4431.4095 1590.6437 1361.8482 1619.8956 178.648 5.5174939 105 5616 0 2461.2894 -32373.146 0 -32373.146 84401.739 4431.4916 1590.6615 1361.7151 1619.9477 178.62154 5.5101742 106 5616 0 2461.2709 -32373.146 0 -32373.146 84401.739 4431.5444 1590.668 1361.6002 1619.8897 178.70305 5.4349407 107 5616 0 2461.0963 -32373.146 0 -32373.146 84401.739 4431.6471 1590.5129 1361.1289 1619.9083 178.70765 5.348728 108 5616 0 2460.8087 -32373.146 0 -32373.146 84401.739 4431.6574 1590.1465 1360.622 1620.064 178.53192 5.4094642 109 5616 0 2460.1857 -32373.146 0 -32373.146 84401.739 4431.4092 1589.2217 1359.9264 1619.9178 178.53496 5.3948647 110 5616 0 2459.7132 -32373.146 0 -32373.146 84401.739 4431.1231 1588.516 1359.5005 1619.7593 178.58909 5.3511277 111 5616 0 2459.5457 -32373.146 0 -32373.146 84401.739 4431.1007 1588.3069 1359.2294 1619.8973 178.50506 5.3855023 112 5616 0 2459.1531 -32373.147 0 -32373.147 84401.739 4431.0636 1587.809 1358.5866 1620.009 178.64276 5.3675343 113 5616 0 2458.9051 -32373.147 0 -32373.147 84401.739 4430.8916 1587.4226 1358.4012 1619.7189 178.89904 5.4246777 114 5616 0 2458.3902 -32373.147 0 -32373.147 84401.739 4430.7041 1586.7192 1357.7473 1619.8023 178.88352 5.6281631 115 5616 0 2457.9131 -32373.147 0 -32373.147 84401.739 4430.6535 1586.1278 1356.958 1620.2457 178.6051 5.7527132 116 5616 0 2457.7343 -32373.147 0 -32373.147 84401.739 4430.5856 1585.8486 1356.7688 1620.1302 178.62311 5.7251157 117 5616 0 2457.7017 -32373.147 0 -32373.147 84401.739 4430.5108 1585.7643 1356.83 1619.9313 178.72835 5.7079073 118 5616 0 2457.5898 -32373.147 0 -32373.147 84401.739 4430.4832 1585.6414 1356.6449 1620.0496 178.6907 5.7063919 119 5616 0 2457.5298 -32373.147 0 -32373.147 84401.739 4430.491 1585.5663 1356.5321 1620.0249 178.72092 5.5962564 120 5616 0 2457.3612 -32373.147 0 -32373.147 84401.739 4430.5405 1585.3167 1356.2264 1619.9936 178.74805 5.4678577 121 5616 0 2457.2764 -32373.147 0 -32373.147 84401.739 4430.516 1585.2326 1356.0806 1620.0276 178.73175 5.4362632 122 5616 0 2457.2451 -32373.147 0 -32373.147 84401.739 4430.4664 1585.2188 1356.0503 1619.9694 178.68377 5.4338386 123 5616 0 2457.0988 -32373.147 0 -32373.147 84401.739 4430.5048 1584.973 1355.8185 1619.9975 178.60089 5.4900698 124 5616 0 2456.8828 -32373.147 0 -32373.147 84401.739 4430.4447 1584.6559 1355.5477 1620.0184 178.62125 5.4526352 125 5616 0 2456.3374 -32373.148 0 -32373.148 84401.739 4430.0974 1583.9073 1355.0073 1619.8079 178.62401 5.4950096 126 5616 0 2455.6953 -32373.148 0 -32373.148 84401.739 4429.9246 1583.0062 1354.1551 1619.8845 178.66032 5.6077002 127 5616 0 2455.4039 -32373.148 0 -32373.148 84401.739 4430.0522 1582.6097 1353.5499 1620.1806 178.62427 5.6242483 128 5616 0 2455.2766 -32373.148 0 -32373.148 84401.739 4429.9921 1582.5387 1353.299 1620.1507 178.49062 5.6381432 129 5616 0 2455.3073 -32373.148 0 -32373.148 84401.739 4429.8462 1582.6846 1353.3913 1619.9934 178.52577 5.6422118 130 5616 0 2455.2514 -32373.148 0 -32373.148 84401.739 4429.8929 1582.6056 1353.2556 1620.0557 178.62529 5.6179651 131 5616 0 2455.2378 -32373.148 0 -32373.148 84401.739 4429.9204 1582.554 1353.2389 1620.0518 178.64241 5.5853508 132 5616 0 2455.194 -32373.148 0 -32373.148 84401.739 4429.8579 1582.5075 1353.2167 1620.0808 178.66606 5.5479799 133 5616 0 2455.1644 -32373.148 0 -32373.148 84401.739 4429.9265 1582.4009 1353.1657 1620.075 178.66 5.5520243 134 5616 0 2455.1362 -32373.148 0 -32373.148 84401.739 4429.9353 1582.3458 1353.1274 1620.0839 178.68745 5.540061 135 5616 0 2455.1202 -32373.148 0 -32373.148 84401.739 4429.9 1582.3422 1353.1185 1620.0925 178.70516 5.5297238 136 5616 0 2455.0668 -32373.148 0 -32373.148 84401.739 4429.8287 1582.291 1353.0807 1620.0834 178.69408 5.5489917 137 5616 0 2454.9791 -32373.148 0 -32373.148 84401.739 4429.8474 1582.1473 1352.9427 1620.0862 178.7183 5.6014351 138 5616 0 2454.9338 -32373.148 0 -32373.148 84401.739 4429.8369 1582.0866 1352.8778 1620.0873 178.69538 5.6280281 139 5616 0 2454.8797 -32373.148 0 -32373.148 84401.739 4429.7635 1582.0438 1352.8319 1620.0861 178.66117 5.6148871 140 5616 0 2454.7949 -32373.148 0 -32373.148 84401.739 4429.7764 1581.9213 1352.6871 1620.1114 178.68544 5.5791757 141 5616 0 2454.689 -32373.148 0 -32373.148 84401.739 4429.7784 1581.794 1352.4945 1620.135 178.72279 5.5361993 142 5616 0 2454.537 -32373.148 0 -32373.148 84401.739 4429.6979 1581.6516 1352.2615 1620.1234 178.77247 5.4991007 143 5616 0 2454.2856 -32373.148 0 -32373.148 84401.739 4429.6867 1581.3193 1351.8507 1620.125 178.79882 5.508197 144 5616 0 2453.9397 -32373.148 0 -32373.148 84401.739 4429.6769 1580.803 1351.3391 1620.1549 178.73971 5.5372998 145 5616 0 2453.5575 -32373.148 0 -32373.148 84401.739 4429.459 1580.2806 1350.9328 1620.1557 178.66797 5.5476368 146 5616 0 2453.1583 -32373.148 0 -32373.148 84401.739 4429.3691 1579.6827 1350.4231 1620.201 178.68815 5.5682526 147 5616 0 2452.6527 -32373.148 0 -32373.148 84401.739 4429.1818 1578.979 1349.7974 1620.2233 178.84271 5.5126669 148 5616 0 2452.3492 -32373.148 0 -32373.148 84401.739 4429.0706 1578.5881 1349.3891 1620.2464 178.81261 5.5583485 149 5616 0 2452.2404 -32373.148 0 -32373.148 84401.739 4429.1331 1578.4629 1349.1251 1620.265 178.68507 5.7048903 150 5616 0 2452.2071 -32373.148 0 -32373.148 84401.739 4429.1005 1578.4715 1349.0494 1620.2374 178.66556 5.720176 151 5616 0 2452.1838 -32373.149 0 -32373.149 84401.739 4429.0652 1578.4655 1349.0206 1620.2406 178.67481 5.6893302 152 5616 0 2452.156 -32373.149 0 -32373.149 84401.739 4429.0691 1578.4271 1348.9717 1620.2575 178.71229 5.6666622 153 5616 0 2452.1534 -32373.149 0 -32373.149 84401.739 4429.0324 1578.4369 1348.9908 1620.2509 178.73407 5.6289008 154 5616 0 2452.1367 -32373.149 0 -32373.149 84401.739 4429.0381 1578.4106 1348.9615 1620.2606 178.74686 5.6169489 155 5616 0 2452.1293 -32373.149 0 -32373.149 84401.739 4429.0653 1578.3926 1348.9299 1620.2612 178.74224 5.6308867 156 5616 0 2452.1276 -32373.149 0 -32373.149 84401.739 4429.0647 1578.3946 1348.9234 1620.2547 178.72843 5.6362734 157 5616 0 2452.1276 -32373.149 0 -32373.149 84401.739 4429.0438 1578.402 1348.9372 1620.2521 178.72986 5.6268699 158 5616 0 2452.095 -32373.149 0 -32373.149 84401.739 4429.0413 1578.352 1348.8919 1620.2639 178.76085 5.6113395 159 5616 0 2452.056 -32373.149 0 -32373.149 84401.739 4429.0148 1578.306 1348.8473 1620.2658 178.7653 5.5918467 160 5616 0 2452.0112 -32373.149 0 -32373.149 84401.739 4429.0088 1578.2448 1348.7801 1620.2412 178.73216 5.6208162 161 5616 0 2451.9777 -32373.149 0 -32373.149 84401.739 4429.0201 1578.1981 1348.7148 1620.2462 178.70666 5.64056 162 5616 0 2451.939 -32373.149 0 -32373.149 84401.739 4428.9989 1578.1571 1348.6611 1620.2608 178.73545 5.6242006 163 5616 0 2451.9025 -32373.149 0 -32373.149 84401.739 4428.9607 1578.1154 1348.6315 1620.2601 178.75349 5.612318 164 5616 0 2451.8241 -32373.149 0 -32373.149 84401.739 4428.9426 1578.0085 1348.5214 1620.2718 178.77136 5.6018151 165 5616 0 2451.7512 -32373.149 0 -32373.149 84401.739 4428.9421 1577.9065 1348.405 1620.2881 178.75454 5.6156909 166 5616 0 2451.6485 -32373.149 0 -32373.149 84401.739 4428.9078 1577.7643 1348.2736 1620.2831 178.69588 5.668052 167 5616 0 2451.601 -32373.149 0 -32373.149 84401.739 4428.9006 1577.7008 1348.2018 1620.2782 178.70817 5.6710752 168 5616 0 2451.578 -32373.149 0 -32373.149 84401.739 4428.8981 1577.6774 1348.1584 1620.287 178.72969 5.6551342 169 5616 0 2451.5721 -32373.149 0 -32373.149 84401.739 4428.873 1577.6754 1348.1678 1620.2879 178.74358 5.6439274 170 5616 0 2451.5633 -32373.149 0 -32373.149 84401.739 4428.8768 1577.6615 1348.1516 1620.292 178.75085 5.6359423 171 5616 0 2451.558 -32373.149 0 -32373.149 84401.739 4428.8873 1577.6504 1348.1364 1620.289 178.74094 5.6396331 172 5616 0 2451.5508 -32373.149 0 -32373.149 84401.739 4428.8768 1577.642 1348.1337 1620.2788 178.73941 5.6410969 173 5616 0 2451.5135 -32373.149 0 -32373.149 84401.739 4428.8797 1577.5863 1348.0743 1620.2756 178.72261 5.6467099 174 5616 0 2451.4369 -32373.149 0 -32373.149 84401.739 4428.8969 1577.4757 1347.938 1620.2892 178.72849 5.6308676 175 5616 0 2451.3522 -32373.149 0 -32373.149 84401.739 4428.8271 1577.3836 1347.8458 1620.2804 178.77086 5.5927649 176 5616 0 2451.2727 -32373.149 0 -32373.149 84401.739 4428.786 1577.2864 1347.7458 1620.2872 178.77759 5.5816177 177 5616 0 2451.2492 -32373.149 0 -32373.149 84401.739 4428.8208 1577.2386 1347.688 1620.3053 178.75553 5.6021298 178 5616 0 2451.2422 -32373.149 0 -32373.149 84401.739 4428.8125 1577.2295 1347.6848 1620.2955 178.74563 5.6228941 179 5616 0 2451.2326 -32373.149 0 -32373.149 84401.739 4428.8074 1577.221 1347.6696 1620.2935 178.72509 5.642251 180 5616 0 2451.2218 -32373.149 0 -32373.149 84401.739 4428.8145 1577.2074 1347.6434 1620.3031 178.73163 5.6415139 181 5616 0 2451.2193 -32373.149 0 -32373.149 84401.739 4428.8011 1577.208 1347.649 1620.3036 178.74612 5.6337377 182 5616 0 2451.215 -32373.149 0 -32373.149 84401.739 4428.7973 1577.2031 1347.6448 1620.3079 178.74661 5.6324615 183 5616 0 2451.2064 -32373.149 0 -32373.149 84401.739 4428.7961 1577.1894 1347.6338 1620.312 178.7572 5.6295116 184 5616 0 2451.1874 -32373.149 0 -32373.149 84401.739 4428.7811 1577.1626 1347.6186 1620.3184 178.75619 5.6354558 185 5616 0 2451.1739 -32373.149 0 -32373.149 84401.739 4428.769 1577.1456 1347.6069 1620.3162 178.74825 5.6541565 186 5616 0 2451.1627 -32373.149 0 -32373.149 84401.739 4428.7835 1577.125 1347.5796 1620.318 178.74604 5.6617937 187 5616 0 2451.148 -32373.149 0 -32373.149 84401.739 4428.7791 1577.1072 1347.5577 1620.3203 178.74771 5.6557009 188 5616 0 2451.135 -32373.149 0 -32373.149 84401.739 4428.7585 1577.0944 1347.552 1620.3179 178.75893 5.6446386 189 5616 0 2451.1109 -32373.149 0 -32373.149 84401.739 4428.7507 1577.0625 1347.5195 1620.324 178.75076 5.6415982 190 5616 0 2451.0707 -32373.149 0 -32373.149 84401.739 4428.7534 1577.0079 1347.4509 1620.3206 178.74684 5.632822 191 5616 0 2451.0661 -32373.149 0 -32373.149 84401.739 4428.7442 1577.0077 1347.4466 1620.3089 178.752 5.6295342 192 5616 0 2451.063 -32373.149 0 -32373.149 84401.739 4428.7474 1577.0043 1347.4373 1620.3104 178.74637 5.6348948 193 5616 0 2451.0621 -32373.149 0 -32373.149 84401.739 4428.7537 1577.0004 1347.4322 1620.3153 178.74809 5.6384416 194 5616 0 2451.0529 -32373.149 0 -32373.149 84401.739 4428.7344 1576.9948 1347.4295 1620.3199 178.74381 5.6490359 195 5616 0 2451.0412 -32373.149 0 -32373.149 84401.739 4428.7338 1576.9785 1347.4113 1620.3253 178.74886 5.6552946 196 5616 0 2451.0382 -32373.149 0 -32373.149 84401.739 4428.7428 1576.9701 1347.4018 1620.3258 178.74992 5.6542666 197 5616 0 2451.0326 -32373.149 0 -32373.149 84401.739 4428.7347 1576.9641 1347.399 1620.3237 178.75214 5.649002 198 5616 0 2451.0244 -32373.149 0 -32373.149 84401.739 4428.7387 1576.9491 1347.3856 1620.3247 178.75434 5.6450547 199 5616 0 2451.0073 -32373.149 0 -32373.149 84401.739 4428.7421 1576.9214 1347.3584 1620.326 178.75347 5.6391207 200 5616 0 2450.9875 -32373.149 0 -32373.149 84401.739 4428.7248 1576.9016 1347.3362 1620.3188 178.74888 5.6324159 201 5616 0 2450.9617 -32373.149 0 -32373.149 84401.739 4428.7351 1576.8627 1347.2873 1620.3161 178.74287 5.6340978 202 5616 0 2450.9326 -32373.149 0 -32373.149 84401.739 4428.7321 1576.8229 1347.2427 1620.3207 178.73434 5.6379568 203 5616 0 2450.7923 -32373.149 0 -32373.149 84401.739 4428.6596 1576.6517 1347.0657 1620.318 178.73573 5.6325406 204 5616 0 2450.6815 -32373.149 0 -32373.149 84401.739 4428.6331 1576.5075 1346.9038 1620.3179 178.74504 5.6304037 205 5616 0 2450.6793 -32373.149 0 -32373.149 84401.739 4428.6484 1576.5015 1346.8879 1620.3262 178.74337 5.6340786 206 5616 0 2450.6855 -32373.149 0 -32373.149 84401.739 4428.6407 1576.5137 1346.9023 1620.3239 178.75946 5.6275145 207 5616 0 2450.6888 -32373.149 0 -32373.149 84401.739 4428.6411 1576.5184 1346.9068 1620.3353 178.76231 5.6303952 208 5616 0 2450.6874 -32373.149 0 -32373.149 84401.739 4428.6518 1576.5114 1346.899 1620.3428 178.75285 5.6390558 209 5616 0 2450.6898 -32373.149 0 -32373.149 84401.739 4428.6509 1576.5138 1346.9048 1620.3395 178.7524 5.6417893 210 5616 0 2450.6907 -32373.149 0 -32373.149 84401.739 4428.644 1576.5182 1346.9099 1620.3364 178.75351 5.6422115 211 5616 0 2450.6901 -32373.149 0 -32373.149 84401.739 4428.6503 1576.514 1346.906 1620.3423 178.75442 5.648139 212 5616 0 2450.6906 -32373.149 0 -32373.149 84401.739 4428.6491 1576.5132 1346.9094 1620.3436 178.75498 5.649288 213 5616 0 2450.6898 -32373.149 0 -32373.149 84401.739 4428.6471 1576.5126 1346.9096 1620.3444 178.75458 5.649424 214 5616 0 2450.6865 -32373.149 0 -32373.149 84401.739 4428.647 1576.507 1346.9053 1620.3453 178.75423 5.650504 215 5616 0 2450.6806 -32373.149 0 -32373.149 84401.739 4428.6482 1576.4974 1346.8962 1620.3477 178.75413 5.6531196 216 5616 0 2450.6676 -32373.149 0 -32373.149 84401.739 4428.6427 1576.4807 1346.8794 1620.3522 178.75632 5.6571745 217 5616 0 2450.6657 -32373.149 0 -32373.149 84401.739 4428.6371 1576.4802 1346.8798 1620.3502 178.75688 5.6565614 218 5616 0 2450.6622 -32373.149 0 -32373.149 84401.739 4428.6351 1576.4762 1346.8755 1620.35 178.75495 5.6576872 219 5616 0 2450.6604 -32373.149 0 -32373.149 84401.739 4428.6385 1576.4721 1346.8706 1620.3502 178.75366 5.6583771 220 5616 0 2450.6577 -32373.149 0 -32373.149 84401.739 4428.6368 1576.4688 1346.8673 1620.3474 178.75542 5.6551951 221 5616 0 2450.6536 -32373.149 0 -32373.149 84401.739 4428.6358 1576.4636 1346.8615 1620.3475 178.75573 5.6528678 222 5616 0 2450.6524 -32373.149 0 -32373.149 84401.739 4428.6369 1576.4613 1346.8588 1620.3494 178.75494 5.6536721 223 5616 0 2450.652 -32373.149 0 -32373.149 84401.739 4428.6353 1576.4617 1346.8589 1620.3483 178.75557 5.6534434 224 5616 0 2450.6501 -32373.149 0 -32373.149 84401.739 4428.6341 1576.4607 1346.8556 1620.3485 178.7546 5.6540092 225 5616 0 2450.6428 -32373.149 0 -32373.149 84401.739 4428.6329 1576.4529 1346.8425 1620.3472 178.75288 5.6554774 226 5616 0 2450.6318 -32373.149 0 -32373.149 84401.739 4428.6297 1576.4405 1346.8253 1620.3461 178.75111 5.6563412 227 5616 0 2450.6258 -32373.149 0 -32373.149 84401.739 4428.6261 1576.4328 1346.8186 1620.3475 178.75163 5.6546473 228 5616 0 2450.6224 -32373.149 0 -32373.149 84401.739 4428.6259 1576.4268 1346.8146 1620.3485 178.75401 5.6522864 229 5616 0 2450.6206 -32373.149 0 -32373.149 84401.739 4428.6286 1576.4222 1346.811 1620.3488 178.75559 5.6511867 230 5616 0 2450.6179 -32373.149 0 -32373.149 84401.739 4428.6287 1576.4175 1346.8075 1620.3497 178.75712 5.6502121 231 5616 0 2450.6164 -32373.149 0 -32373.149 84401.739 4428.6257 1576.4161 1346.8072 1620.3503 178.75716 5.6505974 232 5616 0 2450.6162 -32373.149 0 -32373.149 84401.739 4428.6256 1576.4157 1346.8072 1620.3503 178.75619 5.6519652 233 5616 0 2450.6155 -32373.149 0 -32373.149 84401.739 4428.6262 1576.415 1346.8052 1620.3502 178.7545 5.6540709 234 5616 0 2450.6141 -32373.149 0 -32373.149 84401.739 4428.6253 1576.4139 1346.8031 1620.3499 178.75343 5.6555726 235 5616 0 2450.612 -32373.149 0 -32373.149 84401.739 4428.6232 1576.4112 1346.8016 1620.3502 178.75504 5.6542083 236 5616 0 2450.6092 -32373.149 0 -32373.149 84401.739 4428.6229 1576.4066 1346.7981 1620.3514 178.75659 5.6529275 237 5616 0 2450.6088 -32373.149 0 -32373.149 84401.739 4428.6246 1576.4056 1346.7962 1620.3515 178.75592 5.6535863 238 5616 0 2450.6077 -32373.149 0 -32373.149 84401.739 4428.6235 1576.4049 1346.7946 1620.3507 178.75523 5.6541873 239 5616 0 2450.6047 -32373.149 0 -32373.149 84401.739 4428.6216 1576.4018 1346.7907 1620.3507 178.7541 5.6553375 240 5616 0 2450.595 -32373.149 0 -32373.149 84401.739 4428.6211 1576.3871 1346.7768 1620.3524 178.75336 5.6568979 241 5616 0 2450.4778 -32373.149 0 -32373.149 84401.739 4428.5863 1576.2287 1346.6183 1620.359 178.7572 5.6581848 242 5616 0 2450.3674 -32373.149 0 -32373.149 84401.739 4428.5507 1576.087 1346.4645 1620.3648 178.76001 5.6575654 243 5616 0 2450.3669 -32373.149 0 -32373.149 84401.739 4428.5556 1576.0877 1346.4574 1620.3645 178.75836 5.6578885 244 5616 0 2450.367 -32373.149 0 -32373.149 84401.739 4428.5555 1576.0885 1346.457 1620.3646 178.75811 5.6578007 245 5616 0 2450.3676 -32373.149 0 -32373.149 84401.739 4428.5539 1576.0903 1346.4585 1620.3657 178.75812 5.6577107 246 5616 0 2450.3679 -32373.149 0 -32373.149 84401.739 4428.5545 1576.0914 1346.4578 1620.3668 178.75804 5.6580251 247 5616 0 2450.368 -32373.149 0 -32373.149 84401.739 4428.5556 1576.0917 1346.4567 1620.3666 178.75814 5.658281 248 5616 0 2450.368 -32373.149 0 -32373.149 84401.739 4428.5556 1576.0917 1346.4567 1620.3666 178.75814 5.658281 Loop time of 42.51 on 2 procs for 248 steps with 5616 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -32369.173158328 -32373.1485975781 -32373.1485975781 Force two-norm initial, final = 4.7225343 0.00019579687 Force max component initial, final = 0.43290448 8.8184421e-06 Final line search alpha, max atom move = 0.25 2.2046105e-06 Iterations, force evaluations = 248 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.581 | 41.662 | 41.742 | 1.3 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.70688 | 0.78738 | 0.86789 | 9.1 | 1.85 Output | 0.013688 | 0.015666 | 0.017644 | 1.6 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04534 | | | 0.11 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6914 ave 6915 max 6913 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: 392976 ave 393012 max 392940 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 785952 Ave neighs/atom = 139.94872 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 15 23 5 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 : 248 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) = 6.244 | 6.244 | 6.245 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 248 5616 0 2450.368 -32373.149 0 -32373.149 84401.739 4428.5556 1576.0917 1346.4567 1620.3666 178.75814 5.658281 249 5616 0 1969.5545 -32373.177 0 -32373.177 84415.75 3883.481 1126.9544 898.22823 1617.1553 109.02902 -10.490349 250 5616 0 1529.1636 -32373.2 0 -32373.2 84428.593 3372.4458 721.24089 493.80403 1613.6333 61.237527 -19.117897 251 5616 0 1135.613 -32373.22 0 -32373.22 84440.077 2900.9369 365.81548 140.08664 1609.6571 31.097986 -21.901416 252 5616 0 795.8865 -32373.236 0 -32373.236 84449.991 2474.9198 68.143721 -155.40406 1605.0392 14.15499 -20.599866 253 5616 0 516.70847 -32373.25 0 -32373.25 84458.135 2100.1471 -164.60935 -385.41239 1599.5196 6.0397919 -16.960877 254 5616 0 302.87406 -32373.264 0 -32373.264 84464.364 1780.7536 -327.39182 -544.73962 1592.7377 2.8903915 -12.554949 255 5616 0 154.67191 -32373.277 0 -32373.277 84468.666 1517.0865 -420.05088 -633.01994 1584.2129 1.8560996 -8.5542033 256 5616 0 65.326233 -32373.29 0 -32373.29 84471.24 1303.5526 -450.08575 -657.48815 1573.3502 1.4042212 -5.5558189 257 5616 0 20.786603 -32373.303 0 -32373.303 84472.497 1128.4456 -432.85483 -633.23092 1559.47 1.0834224 -3.6071164 258 5616 0 3.6835099 -32373.316 0 -32373.316 84472.947 977.28704 -387.28998 -578.94653 1541.8171 0.86224591 -2.452028 259 5616 0 -0.55681544 -32373.329 0 -32373.329 84473.022 842.0863 -331.19288 -512.56386 1520.1566 0.70977917 -1.8003411 260 5616 0 -0.96977118 -32373.339 0 -32373.339 84472.989 727.7705 -280.00011 -450.6797 1496.3722 0.60185323 -1.4171728 261 5616 0 -0.88110613 -32373.348 0 -32373.348 84472.947 628.81309 -235.8006 -395.6558 1470.7139 0.51443816 -1.1314167 262 5616 0 -0.76957587 -32373.357 0 -32373.357 84472.907 542.85283 -198.024 -347.13757 1443.4086 0.43947399 -0.89473388 263 5616 0 -0.68761659 -32373.364 0 -32373.364 84472.87 468.21212 -165.82816 -304.44681 1414.6549 0.37447535 -0.69238877 264 5616 0 -0.63172645 -32373.37 0 -32373.37 84472.837 403.48275 -138.44291 -266.93502 1384.6265 0.31777249 -0.51858693 265 5616 0 -0.5940627 -32373.377 0 -32373.377 84472.806 347.44023 -115.20043 -234.02198 1353.4756 0.26857516 -0.3696297 266 5616 0 -0.56837422 -32373.382 0 -32373.382 84472.777 299.01061 -95.524297 -205.19144 1321.336 0.22581726 -0.24270579 267 5616 0 -0.55012808 -32373.387 0 -32373.387 84472.749 257.24842 -78.915965 -179.98284 1288.3261 0.18895533 -0.13519494 268 5616 0 -0.53613372 -32373.392 0 -32373.392 84472.722 221.31907 -64.943297 -157.98417 1254.5506 0.15709831 -0.044900015 269 5616 0 -0.52419329 -32373.397 0 -32373.397 84472.696 190.48445 -53.231064 -138.82596 1220.1023 0.12987737 0.030309396 270 5616 0 -0.51283902 -32373.402 0 -32373.402 84472.671 164.0909 -43.45311 -122.17631 1185.0637 0.10648239 0.09218205 271 5616 0 -0.50113927 -32373.406 0 -32373.406 84472.647 141.55912 -35.325815 -107.73673 1149.5083 0.086747817 0.14248756 272 5616 0 -0.48854806 -32373.41 0 -32373.41 84472.623 122.37559 -28.602595 -95.238638 1113.5014 0.069831444 0.18256862 273 5616 0 -0.47478529 -32373.414 0 -32373.414 84472.6 106.08524 -23.069221 -84.440378 1077.1009 0.055885161 0.21395001 274 5616 0 -0.45976016 -32373.418 0 -32373.418 84472.577 92.285214 -18.539839 -75.124655 1040.3587 0.043790586 0.23754707 275 5616 0 -0.44350548 -32373.421 0 -32373.421 84472.555 80.619293 -14.853529 -67.09628 1003.3204 0.034388098 0.25483338 276 5616 0 -0.42613547 -32373.425 0 -32373.425 84472.533 70.773217 -11.871331 -60.180292 966.02669 0.025569564 0.26609786 277 5616 0 -0.40780387 -32373.428 0 -32373.428 84472.512 62.470335 -9.4736315 -54.220115 928.51352 0.020172542 0.27327928 278 5616 0 -0.38870098 -32373.431 0 -32373.431 84472.491 55.468029 -7.5579064 -49.076226 890.81252 0.012448081 0.27513518 279 5616 0 -0.36900371 -32373.434 0 -32373.434 84472.47 49.554046 -6.0366568 -44.6244 852.95148 0.012762822 0.27609339 280 5616 0 -0.34891624 -32373.437 0 -32373.437 84472.45 44.544096 -4.835677 -40.755168 814.95475 -0.00055734593 0.26901863 281 5616 0 -0.32855437 -32373.44 0 -32373.44 84472.43 40.277806 -3.8923024 -37.371167 776.84343 0.01914877 0.27117058 282 5616 0 -0.30820904 -32373.443 0 -32373.443 84472.41 36.619122 -3.1543375 -34.389412 738.63597 -0.037351923 0.24387705 283 5616 0 -0.28766193 -32373.445 0 -32373.445 84472.391 33.44708 -2.5778284 -31.732238 700.34773 0.10276603 0.28533636 284 5616 0 -0.26799009 -32373.448 0 -32373.448 84472.372 30.671602 -2.1283537 -29.347218 661.99312 -0.29517119 0.13246635 285 5616 0 -0.24650313 -32373.45 0 -32373.45 84472.353 28.181596 -1.7730902 -27.148015 623.5806 0.90170234 0.55054917 286 5616 0 -0.2320334 -32373.452 0 -32373.452 84472.335 25.994057 -1.5006303 -25.189527 585.12854 -3.009206 -0.86491147 287 5616 0 -0.19431704 -32373.454 0 -32373.454 84472.317 23.757044 -1.2511361 -23.088859 546.6154 10.846845 4.0956752 288 5616 0 -0.2397971 -32373.456 0 -32373.456 84472.3 22.524469 -1.1523268 -22.091533 508.16159 -42.666137 -15.130884 289 5616 0 -0.023855568 -32373.457 0 -32373.457 84472.28 18.925341 -0.70368048 -18.293227 469.46802 92.231186 33.302208 290 5616 0 -0.045830248 -32373.459 0 -32373.459 84472.264 17.220932 -0.59427522 -16.764147 430.90986 80.340123 29.018166 291 5616 0 -0.18219046 -32373.459 0 -32373.459 84472.263 18.006164 -0.78221916 -17.770516 424.62365 -2.4642611 -0.73214516 292 5616 0 -0.074304083 -32373.461 0 -32373.461 84472.244 16.351599 -0.59544938 -15.979062 386.00877 3.8271056 1.5315941 293 5616 0 -0.28123413 -32373.462 0 -32373.462 84472.233 14.855649 -0.73936406 -14.959987 347.42023 -22.896478 -8.1235643 294 5616 0 0.018016995 -32373.462 0 -32373.462 84472.218 13.312772 -0.36466679 -12.894054 328.02913 47.779907 17.310281 295 5616 0 0.1246219 -32373.464 0 -32373.464 84472.199 12.400769 -0.21323379 -11.813669 289.4304 2.8543881 1.1687078 296 5616 0 -0.87963263 -32373.465 0 -32373.465 84472.212 10.11716 -1.169557 -11.586501 250.80539 -23.728709 -8.544844 297 5616 0 0.47260942 -32373.465 0 -32373.465 84472.167 9.4593011 0.26439141 -8.3058642 231.39344 58.873099 21.314213 298 5616 0 2.1651703 -32373.465 0 -32373.465 84472.104 9.0912423 2.0508795 -4.646611 192.70497 86.582907 31.479838 299 5616 0 1.2083912 -32373.466 0 -32373.466 84472.122 8.8837362 1.0454337 -6.3039962 173.4518 -22.728551 -7.9437823 300 5616 0 -3.4289793 -32373.467 0 -32373.467 84472.243 2.6769065 -3.5492214 -9.4146231 134.76003 -28.964125 -10.729754 301 5616 0 -1.1508466 -32373.467 0 -32373.467 84472.176 4.2063778 -1.2469617 -6.411956 130.82971 12.370379 4.3629144 302 5616 0 14.53373 -32373.467 0 -32373.467 84471.702 18.141326 14.48996 10.969906 92.120876 22.065557 9.4426613 303 5616 0 3.344298 -32373.467 0 -32373.467 84472.028 7.2641083 3.2643179 -0.49553217 87.308791 -15.128284 -4.9614353 304 5616 0 -34.79872 -32373.467 0 -32373.467 84473.14 -31.478976 -34.935971 -37.981213 67.945197 -34.454501 -15.636189 305 5616 0 -35.611472 -32373.467 0 -32373.467 84473.158 -33.839141 -35.703762 -37.291513 48.533992 16.171353 2.1025436 306 5616 0 18.690836 -32373.467 0 -32373.467 84471.557 19.780117 18.724521 17.56787 29.210328 11.17587 5.1030379 307 5616 0 12.152445 -32373.467 0 -32373.467 84471.749 13.340169 12.168192 10.948974 28.188422 0.80610841 1.0880798 308 5616 0 -5.6555249 -32373.467 0 -32373.467 84472.271 -4.5008062 -5.6774707 -6.7882977 26.96131 -1.7946595 -0.90593478 309 5616 0 -9.0296498 -32373.467 0 -32373.467 84472.369 -8.2330205 -9.0604761 -9.7954528 22.110198 8.9809147 2.4396022 310 5616 0 1.8853576 -32373.467 0 -32373.467 84472.041 1.9990139 1.8459759 1.8110829 2.7687226 1.616504 -0.29241788 311 5616 0 1.144488 -32373.467 0 -32373.467 84472.063 1.2736307 1.1061756 1.0536576 2.7327401 0.38416774 -0.43218435 312 5616 0 -0.74695279 -32373.467 0 -32373.467 84472.118 -0.6109785 -0.7774853 -0.85239458 2.5873417 -0.74888822 -0.004472361 313 5616 0 -2.0316558 -32373.467 0 -32373.467 84472.156 -1.9318315 -2.0402972 -2.1228388 2.2725495 0.1928078 1.0628778 314 5616 0 4.5864039 -32373.467 0 -32373.467 84471.961 4.5947607 4.6602079 4.5042432 1.1081379 0.0792121 -1.3494482 315 5616 0 4.5526601 -32373.467 0 -32373.467 84471.961 4.2389502 4.8323325 4.5866975 -3.6919962 0.010709155 -3.7285421 316 5616 0 -1.2219442 -32373.467 0 -32373.467 84472.13 -1.5838696 -0.95545027 -1.1265127 -4.9574019 0.74814634 0.07572786 317 5616 0 -0.50947773 -32373.467 0 -32373.467 84472.109 -0.79001895 -0.32548485 -0.41292939 -5.0080354 -1.6170874 0.36088032 318 5616 0 2.809007 -32373.467 0 -32373.467 84472.011 2.743593 2.6648072 3.0186208 -4.8646393 -3.107916 1.8525875 319 5616 0 3.5275738 -32373.467 0 -32373.467 84471.99 3.597913 3.0147495 3.9700588 -4.4949083 1.925257 3.0062807 320 5616 0 -4.5151491 -32373.467 0 -32373.467 84472.227 -4.1453386 -5.5687615 -3.8313471 -3.2960307 0.81676347 -4.3603854 321 5616 0 -8.6598082 -32373.467 0 -32373.467 84472.35 -7.4808489 -10.611196 -7.8873793 1.6114484 -8.6622256 -9.9847767 322 5616 0 -3.9078715 -32373.467 0 -32373.467 84472.216 -0.50182284 -8.5396662 -2.6821255 21.04048 -0.47345581 -0.79919876 323 5616 0 11.42837 -32373.467 0 -32373.467 84471.766 12.944679 10.099821 11.240611 18.640772 3.722292 2.9431821 324 5616 0 16.60042 -32373.467 0 -32373.467 84471.613 14.959566 20.972737 13.868956 13.846838 -2.9225967 1.6816088 325 5616 0 2.9488047 -32373.467 0 -32373.467 84472.013 0.25513635 8.937981 -0.34670334 11.438717 -0.4923696 0.69575328 326 5616 0 -5.9723825 -32373.467 0 -32373.467 84472.274 -7.0532243 -3.2662009 -7.5977224 10.419539 2.0862324 -0.70420212 327 5616 0 -5.7904443 -32373.467 0 -32373.467 84472.268 -5.1530596 -6.3746136 -5.8436597 9.1948806 -0.81491556 -2.0100918 328 5616 0 0.40614285 -32373.467 0 -32373.467 84472.086 1.4196609 -0.9226294 0.72139701 8.5728653 0.48640636 0.025348733 329 5616 0 1.498458 -32373.467 0 -32373.467 84472.053 2.2388034 0.75650294 1.5000678 7.3502871 -2.6131452 0.08392316 330 5616 0 1.1444756 -32373.467 0 -32373.467 84472.062 0.49012781 2.8296365 0.11366254 2.4798752 0.89426869 2.9143152 331 5616 0 -0.89978066 -32373.467 0 -32373.467 84472.122 -1.9645582 1.4349746 -2.1697584 0.098156982 -1.1116441 -0.82971034 332 5616 0 -0.95363118 -32373.467 0 -32373.467 84472.123 -2.0466375 1.2537742 -2.0680303 -1.096823 0.39412702 -1.3797444 333 5616 0 1.523392 -32373.467 0 -32373.467 84472.05 0.9393589 2.5344762 1.0963408 -2.3283223 0.54839964 1.1223836 334 5616 0 0.71014652 -32373.467 0 -32373.467 84472.073 0.57537745 0.74763905 0.80742307 -2.9313078 -1.2415559 0.6825357 335 5616 0 -1.1229202 -32373.467 0 -32373.467 84472.127 -0.76520857 -2.2388676 -0.36468434 -3.5221552 -0.45401354 -0.039831938 336 5616 0 0.44979441 -32373.467 0 -32373.467 84472.081 0.67026762 -0.38068208 1.0597977 -3.3757346 0.80648233 0.26073698 337 5616 0 3.1098802 -32373.467 0 -32373.467 84472.003 2.8936429 3.3565062 3.0794916 -2.7661988 -0.34590179 -0.46573006 338 5616 0 -2.9715338 -32373.467 0 -32373.467 84472.182 -3.8345631 -1.2059731 -3.8740653 -1.5810825 0.35255293 0.27884636 339 5616 0 -2.0034835 -32373.467 0 -32373.467 84472.154 -3.4127175 1.2688977 -3.8666307 0.83432921 -1.3952185 0.02786406 340 5616 0 1.0602194 -32373.467 0 -32373.467 84472.065 -0.34145009 4.3510933 -0.82898489 2.0562179 1.2350733 0.57265549 341 5616 0 5.0844757 -32373.467 0 -32373.467 84471.947 4.3854428 7.036775 3.8312093 4.5148728 0.97162617 -0.63355802 342 5616 0 -0.6280861 -32373.467 0 -32373.467 84472.115 -0.63254868 -0.03570114 -1.2160085 5.7208882 -2.0591111 -0.9993881 343 5616 0 -3.5868784 -32373.467 0 -32373.467 84472.202 -3.1937821 -3.8589246 -3.7079284 6.3201065 -1.1790162 -0.10945618 344 5616 0 -1.7320039 -32373.467 0 -32373.467 84472.148 -1.3632422 -1.9904951 -1.8422745 6.236356 0.085170595 0.21166339 345 5616 0 3.9948909 -32373.467 0 -32373.467 84471.98 4.286569 3.8972138 3.8008898 5.6477982 -0.58425414 -0.5461202 346 5616 0 5.2725904 -32373.467 0 -32373.467 84471.941 5.2031115 5.6921139 4.9225456 3.2275083 2.2790994 0.10994161 347 5616 0 -1.3185882 -32373.467 0 -32373.467 84472.134 -1.5948213 -0.53912547 -1.8218178 0.78841501 -1.6942773 -0.75346913 348 5616 0 -3.5267126 -32373.467 0 -32373.467 84472.198 -3.8955391 -2.6781456 -4.0064531 -0.43186793 -0.9234401 -0.093148753 349 5616 0 -1.189045 -32373.467 0 -32373.467 84472.13 -1.5313148 -0.43873465 -1.5970856 -0.44652112 0.34158916 0.23200832 350 5616 0 0.092590217 -32373.467 0 -32373.467 84472.092 -0.18470868 0.71281984 -0.25034051 -0.43097637 -0.18766409 -0.055735654 351 5616 0 1.0421949 -32373.467 0 -32373.467 84472.064 1.0429255 0.97663783 1.1070214 -0.34849058 1.0729228 0.24194595 352 5616 0 0.800911 -32373.467 0 -32373.467 84472.071 1.8759331 -1.6646646 2.1914645 -0.025580735 -1.917316 -0.9532665 353 5616 0 -1.174643 -32373.467 0 -32373.467 84472.129 1.8433005 -8.1680962 2.8008666 0.67128952 -1.436829 -0.62431966 354 5616 0 -0.38550838 -32373.467 0 -32373.467 84472.106 2.3616281 -6.8210475 3.3028943 0.72507767 1.1595564 0.41005512 355 5616 0 2.2342092 -32373.467 0 -32373.467 84472.029 3.1336679 0.20987263 3.3590871 0.74138089 -0.7300866 -0.074330747 356 5616 0 -0.32029697 -32373.467 0 -32373.467 84472.104 -0.011805512 -1.0234319 0.074346461 0.70553173 0.89656952 0.31283971 357 5616 0 -2.4122731 -32373.467 0 -32373.467 84472.166 -2.7226552 -1.6450184 -2.8691457 0.64389556 0.078836586 -0.1655231 358 5616 0 0.37414013 -32373.467 0 -32373.467 84472.084 -0.2257363 1.8607163 -0.51255966 0.5775743 -0.66782901 -0.24873527 359 5616 0 1.4199852 -32373.467 0 -32373.467 84472.054 0.78208076 2.9588576 0.5190172 0.52076744 0.64216588 0.33456587 360 5616 0 -10.691937 -32373.467 0 -32373.467 84472.407 -8.1087201 -16.764187 -7.2029047 -1.8123357 0.78052196 1.0335707 361 5616 0 0.065281013 -32373.468 0 -32373.468 84472.09 5.0767887 -11.635641 6.7546958 -4.1266421 -2.8453615 -1.0307722 362 5616 0 6.0776832 -32373.468 0 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-0.049212446 493 5616 0 0.031853269 -32373.469 0 -32373.469 84472.099 0.05249641 -0.13424607 0.17730947 -1.0503179 0.26595924 0.18312983 494 5616 0 -0.18139845 -32373.469 0 -32373.469 84472.105 -0.48250439 0.5245589 -0.58624987 -0.45707768 -0.61521247 0.058926709 495 5616 0 -0.19554489 -32373.469 0 -32373.469 84472.106 -0.77276738 1.2260378 -1.0399051 0.14066844 -0.18846948 0.13542579 496 5616 0 0.071052528 -32373.469 0 -32373.469 84472.098 -0.36727802 1.1396267 -0.55919112 0.1423804 0.29195962 0.06188317 497 5616 0 0.1783615 -32373.469 0 -32373.469 84472.095 0.0086405311 0.61668029 -0.090236334 0.14048757 -0.27972954 -0.29098867 498 5616 0 0.059933498 -32373.469 0 -32373.469 84472.098 0.13073435 -0.090909968 0.13997611 0.13185095 -0.048409735 -0.13109372 499 5616 0 0.059933498 -32373.469 0 -32373.469 84472.098 0.13073435 -0.090909968 0.13997611 0.13185095 -0.048409735 -0.13109372 Loop time of 55.341 on 2 procs for 251 steps with 5616 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -32373.1485975782 -32373.4685186054 -32373.4685186054 Force two-norm initial, final = 268.24805 0.044945336 Force max component initial, final = 233.29377 0.023975685 Final line search alpha, max atom move = 4.073137e-06 9.765625e-08 Iterations, force evaluations = 251 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.191 | 54.315 | 54.44 | 1.7 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.64852 | 0.77221 | 0.89591 | 14.1 | 1.40 Output | 0.01337 | 0.015629 | 0.017889 | 1.8 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2379 | | | 0.43 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6859.5 ave 6863 max 6856 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: 393006 ave 393012 max 393000 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 786012 Ave neighs/atom = 139.9594 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:39