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 88.206126 16.615176) with tilt (0 -0.40041847 0) 1 by 2 by 1 MPI processor grid reading atoms ... 5616 atoms reading velocities ... 5616 velocities read_data CPU = 0.026 seconds Changing box ... triclinic box = (0 0 0) to (57.590085 88.206126 16.615176) with tilt (0 -0.40041847 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_534993486058_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 28 6 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) = 5.376 | 5.376 | 5.376 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 5616 0 2721.5646 -32369.173 0 -32369.173 84401.742 4513.729 1927.5929 1723.3718 1596.6819 -24.987364 49.365287 1 5616 0 2666.8712 -32370.019 0 -32370.019 84401.742 4515.7503 1870.009 1614.8543 1676.3804 8.1347837 94.707531 2 5616 0 2657.1084 -32370.689 0 -32370.689 84401.742 4531.8491 1867.7289 1571.7472 1707.4087 73.770014 103.34601 3 5616 0 2655.218 -32371.094 0 -32371.094 84401.742 4601.7842 1849.34 1514.5299 1744.9909 151.23028 74.460621 4 5616 0 2691.8511 -32371.483 0 -32371.483 84401.742 4680.6972 1889.6383 1505.2179 1704.2322 181.21943 49.079926 5 5616 0 2690.125 -32371.737 0 -32371.737 84401.742 4653.4544 1897.8783 1519.0423 1683.5866 190.53778 35.528775 6 5616 0 2653.4541 -32372.277 0 -32372.277 84401.742 4612.1011 1836.3404 1511.9207 1677.9174 173.63827 15.013242 7 5616 0 2644.2815 -32372.392 0 -32372.392 84401.742 4593.7229 1819.8535 1519.2681 1673.3225 177.38231 12.909584 8 5616 0 2645.7912 -32372.47 0 -32372.47 84401.742 4583.8877 1816.2735 1537.2125 1658.4853 183.18359 8.1010213 9 5616 0 2639.8365 -32372.518 0 -32372.518 84401.742 4572.4792 1806.648 1540.3824 1650.5743 191.67322 1.8503256 10 5616 0 2629.9103 -32372.58 0 -32372.58 84401.742 4570.8131 1794.3378 1524.58 1652.3246 182.58032 2.0037857 11 5616 0 2627.4827 -32372.613 0 -32372.613 84401.742 4569.5569 1793.103 1519.7881 1651.6292 176.29683 4.5667478 12 5616 0 2623.117 -32372.643 0 -32372.643 84401.742 4565.6472 1789.6804 1514.0235 1652.5954 175.96284 5.1066614 13 5616 0 2618.8746 -32372.67 0 -32372.67 84401.742 4560.3588 1784.5164 1511.7485 1652.095 180.54038 2.608598 14 5616 0 2617.917 -32372.683 0 -32372.683 84401.742 4557.7149 1783.1801 1512.856 1649.0284 182.67366 1.3379831 15 5616 0 2614.8313 -32372.697 0 -32372.697 84401.742 4554.4093 1779.4021 1510.6825 1649.0096 183.79421 2.0647136 16 5616 0 2602.9124 -32372.742 0 -32372.742 84401.742 4535.6434 1765.2887 1507.805 1641.8988 179.61807 6.0041418 17 5616 0 2585.6026 -32372.789 0 -32372.789 84401.742 4514.9985 1746.0128 1495.7965 1636.5066 180.00765 6.5734013 18 5616 0 2569.9608 -32372.832 0 -32372.832 84401.742 4499.1213 1728.5025 1482.2584 1630.4453 179.2496 7.670836 19 5616 0 2570.2554 -32372.852 0 -32372.852 84401.742 4499.2996 1728.5413 1482.9253 1629.029 179.51173 8.2473882 20 5616 0 2570.0156 -32372.871 0 -32372.871 84401.742 4502.1273 1728.8673 1479.0523 1631.1182 183.55157 5.4499736 21 5616 0 2569.5994 -32372.883 0 -32372.883 84401.742 4504.7232 1727.8799 1476.1951 1632.076 183.40653 3.9093227 22 5616 0 2568.5513 -32372.889 0 -32372.889 84401.742 4503.6201 1725.5375 1476.4962 1631.5111 181.68504 4.7098141 23 5616 0 2566.2163 -32372.894 0 -32372.894 84401.742 4500.386 1722.2255 1476.0375 1631.7605 181.08621 4.6272099 24 5616 0 2563.7558 -32372.902 0 -32372.902 84401.742 4495.7272 1717.3627 1478.1773 1629.811 178.92329 5.5929394 25 5616 0 2560.0334 -32372.911 0 -32372.911 84401.742 4491.869 1710.674 1477.5572 1629.2109 179.68952 5.0912615 26 5616 0 2556.7229 -32372.928 0 -32372.928 84401.742 4491.4229 1707.8888 1470.857 1631.5164 181.67658 2.6855781 27 5616 0 2556.526 -32372.945 0 -32372.945 84401.742 4494.6534 1707.8789 1467.0457 1631.7201 182.10977 3.5191585 28 5616 0 2554.7215 -32372.954 0 -32372.954 84401.742 4496.0089 1706.7855 1461.3702 1634.2155 181.81586 3.6175563 29 5616 0 2553.0091 -32372.958 0 -32372.958 84401.742 4493.7074 1705.0626 1460.2574 1634.6473 181.03631 3.3591989 30 5616 0 2551.1416 -32372.964 0 -32372.964 84401.742 4490.0678 1701.5891 1461.768 1633.2915 179.97999 4.5925435 31 5616 0 2548.6425 -32372.969 0 -32372.969 84401.742 4487.5948 1698.724 1459.6086 1633.6602 180.27527 4.7816397 32 5616 0 2544.6456 -32372.98 0 -32372.98 84401.742 4481.3665 1694.5003 1458.07 1630.1973 182.34141 4.7961203 33 5616 0 2540.7584 -32372.99 0 -32372.99 84401.742 4479.3427 1690.2956 1452.6369 1631.5116 180.21379 6.1846864 34 5616 0 2538.3478 -32372.999 0 -32372.999 84401.742 4477.5514 1688.4026 1449.0895 1630.4255 178.1371 6.3127549 35 5616 0 2533.2174 -32373.01 0 -32373.01 84401.742 4474.1193 1683.7433 1441.7895 1629.3463 176.08153 7.2834968 36 5616 0 2529.2077 -32373.023 0 -32373.023 84401.742 4471.0817 1679.0558 1437.4857 1629.2355 177.38091 7.0289176 37 5616 0 2526.5345 -32373.034 0 -32373.034 84401.742 4467.1659 1675.1849 1437.2529 1626.5542 180.9902 3.7270685 38 5616 0 2523.6798 -32373.039 0 -32373.039 84401.742 4464.2266 1670.9907 1435.8221 1626.1744 181.93912 3.4558984 39 5616 0 2522.6247 -32373.044 0 -32373.044 84401.742 4462.8767 1669.6019 1435.3953 1625.9435 180.62917 4.6353138 40 5616 0 2522.4569 -32373.045 0 -32373.045 84401.742 4462.7085 1669.5573 1435.105 1625.8439 179.72407 4.7105595 41 5616 0 2521.793 -32373.047 0 -32373.047 84401.742 4462.9122 1668.7971 1433.6697 1626.7628 178.91423 5.4114598 42 5616 0 2521.5102 -32373.05 0 -32373.05 84401.742 4462.922 1668.8531 1432.7554 1625.9118 178.42141 5.1513981 43 5616 0 2518.5087 -32373.054 0 -32373.054 84401.742 4463.4738 1665.7338 1426.3185 1627.9307 177.697 5.502229 44 5616 0 2516.5785 -32373.06 0 -32373.06 84401.742 4462.5151 1662.8672 1424.3532 1628.3189 178.72915 5.5319881 45 5616 0 2515.8516 -32373.065 0 -32373.065 84401.742 4459.776 1661.2284 1426.5504 1625.7399 180.21214 4.0593362 46 5616 0 2513.9674 -32373.067 0 -32373.067 84401.742 4457.8245 1658.1699 1425.9077 1625.9694 180.57482 4.2961408 47 5616 0 2513.3338 -32373.069 0 -32373.069 84401.742 4457.5906 1657.4268 1424.984 1626.4205 179.89841 5.0590225 48 5616 0 2513.4393 -32373.07 0 -32373.07 84401.742 4457.4842 1658.1273 1424.7063 1625.8979 179.00523 5.0183971 49 5616 0 2512.8444 -32373.071 0 -32373.071 84401.742 4457.6735 1657.8559 1423.0038 1626.5846 178.33304 5.5354936 50 5616 0 2512.3526 -32373.073 0 -32373.073 84401.742 4457.4998 1657.126 1422.4321 1626.7377 178.88783 5.6300461 51 5616 0 2512.1641 -32373.074 0 -32373.074 84401.742 4456.6686 1656.8003 1423.0233 1625.599 179.82789 4.7889658 52 5616 0 2510.7507 -32373.075 0 -32373.075 84401.742 4455.5791 1654.789 1421.884 1625.6437 180.28269 4.708734 53 5616 0 2508.1505 -32373.08 0 -32373.08 84401.742 4452.8246 1651.0787 1420.5482 1623.8446 179.09759 5.7062162 54 5616 0 2505.7144 -32373.083 0 -32373.083 84401.742 4450.9915 1648.4411 1417.7105 1624.0663 177.84038 5.8092925 55 5616 0 2505.2642 -32373.086 0 -32373.086 84401.742 4451.4113 1648.5489 1415.8324 1624.4103 179.07933 5.0528092 56 5616 0 2505.3815 -32373.087 0 -32373.087 84401.742 4451.5679 1648.676 1415.9007 1623.882 179.44946 5.0242061 57 5616 0 2503.2269 -32373.09 0 -32373.09 84401.742 4451.8458 1646.514 1411.3209 1625.0639 178.52181 5.3395122 58 5616 0 2501.9636 -32373.093 0 -32373.093 84401.742 4451.0952 1644.8705 1409.9252 1622.9849 178.55306 4.5766459 59 5616 0 2496.2981 -32373.099 0 -32373.099 84401.742 4448.8373 1637.2092 1402.8479 1622.0611 178.97022 3.7404616 60 5616 0 2494.6374 -32373.102 0 -32373.102 84401.742 4448.0222 1635.1285 1400.7614 1623.2959 178.92831 4.1641198 61 5616 0 2493.0939 -32373.107 0 -32373.107 84401.742 4444.9185 1632.7255 1401.6376 1622.8854 179.13782 4.8844316 62 5616 0 2492.6973 -32373.108 0 -32373.108 84401.742 4444.2781 1631.8613 1401.9525 1622.1323 179.00945 4.9175472 63 5616 0 2491.9653 -32373.11 0 -32373.11 84401.742 4444.0155 1631.0977 1400.7827 1622.6943 178.65736 5.3455648 64 5616 0 2492.2923 -32373.111 0 -32373.111 84401.742 4443.7218 1632.0701 1401.085 1621.9386 178.89671 5.1007284 65 5616 0 2491.9419 -32373.112 0 -32373.112 84401.742 4443.9395 1632.1806 1399.7055 1622.3659 178.91423 5.1092895 66 5616 0 2491.503 -32373.112 0 -32373.112 84401.742 4444.0822 1631.4785 1398.9482 1622.831 178.79263 5.2720954 67 5616 0 2491.2585 -32373.113 0 -32373.113 84401.742 4443.7474 1630.6601 1399.3679 1622.3345 178.80538 5.336973 68 5616 0 2490.6441 -32373.113 0 -32373.113 84401.742 4442.768 1629.7713 1399.393 1622.2026 178.82395 5.3418703 69 5616 0 2490.3898 -32373.114 0 -32373.114 84401.742 4442.9918 1629.4305 1398.747 1622.1328 178.79605 5.2970241 70 5616 0 2489.3827 -32373.115 0 -32373.115 84401.742 4442.8099 1628.7961 1396.542 1622.8716 178.59721 5.1421252 71 5616 0 2488.174 -32373.116 0 -32373.116 84401.742 4442.5482 1627.7875 1394.1863 1621.8673 178.81328 4.7929281 72 5616 0 2485.4435 -32373.119 0 -32373.119 84401.742 4442.2938 1623.9065 1390.1301 1621.6021 179.08018 4.8015678 73 5616 0 2482.3491 -32373.123 0 -32373.123 84401.742 4439.5877 1619.9038 1387.5556 1621.9516 178.9083 4.539213 74 5616 0 2480.3079 -32373.126 0 -32373.126 84401.742 4437.4279 1616.5071 1386.9888 1620.1079 178.92476 4.5223236 75 5616 0 2480.2404 -32373.127 0 -32373.127 84401.742 4437.7578 1616.2202 1386.7432 1620.0481 178.87139 4.7478374 76 5616 0 2479.9973 -32373.127 0 -32373.127 84401.742 4437.9803 1615.9541 1386.0575 1620.4444 178.65328 4.9962563 77 5616 0 2479.9065 -32373.128 0 -32373.128 84401.742 4437.5193 1616.3174 1385.8828 1620.5526 178.64174 4.7635358 78 5616 0 2479.2905 -32373.129 0 -32373.129 84401.742 4438.7807 1615.3728 1383.718 1621.1659 178.69192 5.2065006 79 5616 0 2478.8613 -32373.13 0 -32373.13 84401.742 4438.4933 1614.6265 1383.464 1621.3407 178.65641 5.4392671 80 5616 0 2478.3761 -32373.13 0 -32373.13 84401.742 4437.664 1613.7649 1383.6994 1620.9252 178.53639 5.5626899 81 5616 0 2477.8776 -32373.131 0 -32373.131 84401.742 4437.5572 1612.6978 1383.3778 1621.0456 178.35769 5.7340191 82 5616 0 2477.864 -32373.131 0 -32373.131 84401.742 4437.5535 1612.7197 1383.3188 1620.8834 178.50397 5.5945283 83 5616 0 2476.8985 -32373.132 0 -32373.132 84401.742 4437.3733 1612.1422 1381.1799 1621.4005 178.86505 5.1275117 84 5616 0 2476.6155 -32373.132 0 -32373.132 84401.742 4437.2949 1611.7285 1380.823 1621.0649 178.97082 4.8688297 85 5616 0 2476.4991 -32373.133 0 -32373.133 84401.742 4436.9475 1611.2233 1381.3265 1620.7644 178.77473 5.2122306 86 5616 0 2476.4188 -32373.133 0 -32373.133 84401.742 4436.7096 1611.024 1381.5228 1620.5235 178.70485 5.2934258 87 5616 0 2476.1795 -32373.133 0 -32373.133 84401.742 4436.7307 1610.7087 1381.0991 1620.717 178.66717 5.2295525 88 5616 0 2476.1021 -32373.133 0 -32373.133 84401.742 4436.5969 1610.5949 1381.1147 1620.4435 178.77026 5.1621737 89 5616 0 2474.9543 -32373.134 0 -32373.134 84401.742 4436.1917 1609.4029 1379.2682 1621.203 178.59751 5.4406683 90 5616 0 2472.9707 -32373.135 0 -32373.135 84401.742 4435.4301 1607.0158 1376.4663 1620.9365 178.38454 5.7051202 91 5616 0 2472.6412 -32373.136 0 -32373.136 84401.742 4435.4875 1606.193 1376.2431 1620.0648 178.44244 5.5554563 92 5616 0 2472.1466 -32373.137 0 -32373.137 84401.742 4435.4833 1605.45 1375.5066 1620.4471 178.35007 5.6320337 93 5616 0 2472.0466 -32373.137 0 -32373.137 84401.742 4434.6221 1605.1247 1376.3929 1619.6121 178.52046 5.5531661 94 5616 0 2471.4568 -32373.138 0 -32373.138 84401.742 4434.3064 1604.029 1376.0349 1619.7415 178.491 5.5080328 95 5616 0 2471.1576 -32373.138 0 -32373.138 84401.742 4434.6385 1603.5902 1375.2441 1620.0834 178.44754 5.371578 96 5616 0 2471.2252 -32373.138 0 -32373.138 84401.742 4434.6411 1603.8608 1375.1737 1619.9205 178.55137 5.2628475 97 5616 0 2470.9208 -32373.138 0 -32373.138 84401.742 4434.8528 1603.6664 1374.2433 1620.5013 178.56014 5.2940453 98 5616 0 2470.8663 -32373.138 0 -32373.138 84401.742 4434.9763 1603.752 1373.8705 1620.4858 178.68479 5.211175 99 5616 0 2470.977 -32373.138 0 -32373.138 84401.742 4434.8553 1603.8181 1374.2576 1620.1166 178.71364 5.180248 100 5616 0 2470.7318 -32373.139 0 -32373.139 84401.742 4434.723 1603.3408 1374.1317 1620.2644 178.57132 5.3425908 101 5616 0 2470.6821 -32373.139 0 -32373.139 84401.742 4434.5167 1603.155 1374.3746 1619.9271 178.57306 5.3675904 102 5616 0 2468.9118 -32373.14 0 -32373.14 84401.742 4433.8185 1600.897 1372.0199 1620.7709 178.37564 5.5873458 103 5616 0 2461.3851 -32373.142 0 -32373.142 84401.742 4430.349 1590.6216 1363.1849 1620.2692 178.50463 5.7488037 104 5616 0 2456.0797 -32373.144 0 -32373.144 84401.742 4429.3066 1583.0333 1355.8992 1619.4389 179.01757 5.9405848 105 5616 0 2452.4431 -32373.146 0 -32373.146 84401.742 4428.8215 1578.7052 1349.8026 1620.9839 178.95192 6.4574943 106 5616 0 2452.1746 -32373.147 0 -32373.147 84401.742 4428.4712 1578.627 1349.4257 1620.6047 178.91464 6.4841698 107 5616 0 2451.8272 -32373.147 0 -32373.147 84401.742 4428.5968 1578.1924 1348.6925 1620.9092 178.67945 6.5283433 108 5616 0 2451.8603 -32373.148 0 -32373.148 84401.742 4428.3453 1578.3932 1348.8424 1620.2611 178.7516 6.1379432 109 5616 0 2451.5169 -32373.148 0 -32373.148 84401.742 4428.4043 1577.9562 1348.1903 1620.5795 178.72496 5.9740159 110 5616 0 2451.495 -32373.148 0 -32373.148 84401.742 4428.4424 1577.7014 1348.3411 1620.3864 178.83512 5.8124904 111 5616 0 2451.3933 -32373.148 0 -32373.148 84401.742 4428.3086 1577.5383 1348.3328 1620.3535 178.90246 5.6863874 112 5616 0 2451.3637 -32373.148 0 -32373.148 84401.742 4428.2246 1577.6249 1348.2416 1620.4079 178.83135 5.7370263 113 5616 0 2451.3921 -32373.148 0 -32373.148 84401.742 4428.2954 1577.6653 1348.2156 1620.3286 178.71417 5.7940544 114 5616 0 2451.3135 -32373.148 0 -32373.148 84401.742 4428.3214 1577.5744 1348.0445 1620.387 178.76237 5.7069559 115 5616 0 2451.3313 -32373.148 0 -32373.148 84401.742 4428.2933 1577.5952 1348.1053 1620.2051 178.81338 5.609155 116 5616 0 2451.3206 -32373.149 0 -32373.149 84401.742 4428.2748 1577.5687 1348.1184 1620.1545 178.74686 5.6345242 117 5616 0 2451.282 -32373.149 0 -32373.149 84401.742 4428.2806 1577.5131 1348.0522 1620.2046 178.71049 5.6455895 118 5616 0 2451.2846 -32373.149 0 -32373.149 84401.742 4428.2609 1577.5079 1348.085 1620.1368 178.67563 5.6510091 119 5616 0 2451.2397 -32373.149 0 -32373.149 84401.742 4428.2481 1577.4528 1348.0184 1620.1619 178.64992 5.6577911 120 5616 0 2451.2407 -32373.149 0 -32373.149 84401.742 4428.2655 1577.4173 1348.0393 1620.1119 178.70353 5.5965673 121 5616 0 2451.2198 -32373.149 0 -32373.149 84401.742 4428.2992 1577.3847 1347.9756 1620.1106 178.70908 5.5913322 122 5616 0 2451.1909 -32373.149 0 -32373.149 84401.742 4428.3042 1577.3632 1347.9053 1620.1118 178.67961 5.5821247 123 5616 0 2451.1785 -32373.149 0 -32373.149 84401.742 4428.3112 1577.3419 1347.8823 1620.0918 178.66373 5.5767987 124 5616 0 2451.1633 -32373.149 0 -32373.149 84401.742 4428.3303 1577.2975 1347.862 1620.0851 178.6687 5.5813368 125 5616 0 2451.1499 -32373.149 0 -32373.149 84401.742 4428.3138 1577.2781 1347.8579 1620.0909 178.68452 5.5613592 126 5616 0 2451.1355 -32373.149 0 -32373.149 84401.742 4428.3344 1577.2174 1347.8546 1620.0666 178.70694 5.5578371 127 5616 0 2451.0831 -32373.149 0 -32373.149 84401.742 4428.4038 1577.0948 1347.7507 1620.0991 178.69183 5.5928244 128 5616 0 2450.9991 -32373.149 0 -32373.149 84401.742 4428.4482 1576.9653 1347.5839 1620.16 178.65194 5.6162907 129 5616 0 2451.0157 -32373.149 0 -32373.149 84401.742 4428.4293 1577.0114 1347.6064 1620.1362 178.68588 5.5965876 130 5616 0 2451.009 -32373.149 0 -32373.149 84401.742 4428.4689 1576.9951 1347.5631 1620.1644 178.71174 5.5992722 131 5616 0 2451.0163 -32373.149 0 -32373.149 84401.742 4428.494 1576.9898 1347.5649 1620.1623 178.71019 5.5937384 132 5616 0 2451.0182 -32373.149 0 -32373.149 84401.742 4428.528 1576.9932 1347.5332 1620.2189 178.71472 5.6081327 133 5616 0 2451.0244 -32373.149 0 -32373.149 84401.742 4428.5432 1577.0036 1347.5266 1620.2357 178.71576 5.6204734 134 5616 0 2451.0178 -32373.149 0 -32373.149 84401.742 4428.5417 1576.9905 1347.5211 1620.2331 178.71614 5.6213996 135 5616 0 2450.9986 -32373.149 0 -32373.149 84401.742 4428.5198 1576.9689 1347.507 1620.2498 178.72026 5.6243442 136 5616 0 2450.9986 -32373.149 0 -32373.149 84401.742 4428.5116 1576.9664 1347.5179 1620.2375 178.72049 5.6224902 137 5616 0 2451.0011 -32373.149 0 -32373.149 84401.742 4428.5268 1576.9654 1347.5111 1620.239 178.72184 5.6238561 138 5616 0 2451.005 -32373.149 0 -32373.149 84401.742 4428.5265 1576.9745 1347.5139 1620.2389 178.72618 5.6272626 139 5616 0 2451.0044 -32373.149 0 -32373.149 84401.742 4428.5366 1576.9755 1347.5012 1620.2393 178.73013 5.6277977 140 5616 0 2450.9876 -32373.149 0 -32373.149 84401.742 4428.5496 1576.9458 1347.4673 1620.2466 178.7245 5.6299063 141 5616 0 2450.9669 -32373.149 0 -32373.149 84401.742 4428.5436 1576.9174 1347.4396 1620.251 178.72578 5.631462 142 5616 0 2450.963 -32373.149 0 -32373.149 84401.742 4428.519 1576.9224 1347.4477 1620.2481 178.73652 5.6295106 143 5616 0 2450.9522 -32373.149 0 -32373.149 84401.742 4428.5221 1576.9052 1347.4293 1620.2552 178.73771 5.6283746 144 5616 0 2450.9401 -32373.149 0 -32373.149 84401.742 4428.5485 1576.8733 1347.3985 1620.2596 178.73323 5.6301167 145 5616 0 2450.9374 -32373.149 0 -32373.149 84401.742 4428.5441 1576.872 1347.396 1620.2577 178.73613 5.6314624 146 5616 0 2450.9275 -32373.149 0 -32373.149 84401.742 4428.5384 1576.8669 1347.377 1620.2683 178.73136 5.6321209 147 5616 0 2450.911 -32373.149 0 -32373.149 84401.742 4428.5373 1576.8494 1347.3462 1620.2761 178.72611 5.6299697 148 5616 0 2450.898 -32373.149 0 -32373.149 84401.742 4428.5542 1576.8137 1347.326 1620.267 178.73267 5.6241194 149 5616 0 2450.8704 -32373.149 0 -32373.149 84401.742 4428.57 1576.7678 1347.2733 1620.2902 178.73363 5.6199612 150 5616 0 2450.8535 -32373.149 0 -32373.149 84401.742 4428.5746 1576.7406 1347.2452 1620.2926 178.73854 5.619542 151 5616 0 2450.8334 -32373.149 0 -32373.149 84401.742 4428.5665 1576.7068 1347.2268 1620.2772 178.74117 5.6311973 152 5616 0 2450.7977 -32373.149 0 -32373.149 84401.742 4428.552 1576.6658 1347.1751 1620.2979 178.73259 5.6407026 153 5616 0 2450.7912 -32373.149 0 -32373.149 84401.742 4428.5487 1576.6638 1347.1611 1620.3078 178.73379 5.6358322 154 5616 0 2450.7978 -32373.149 0 -32373.149 84401.742 4428.5564 1576.6681 1347.1687 1620.2988 178.74027 5.6341322 155 5616 0 2450.7966 -32373.149 0 -32373.149 84401.742 4428.5604 1576.6656 1347.1638 1620.302 178.73933 5.6362084 156 5616 0 2450.7987 -32373.149 0 -32373.149 84401.742 4428.556 1576.6764 1347.1637 1620.2965 178.74455 5.6340834 157 5616 0 2450.7948 -32373.149 0 -32373.149 84401.742 4428.557 1576.6763 1347.1511 1620.3019 178.74402 5.6392868 158 5616 0 2450.7914 -32373.149 0 -32373.149 84401.742 4428.5606 1576.6676 1347.1459 1620.305 178.7424 5.6425898 159 5616 0 2450.7892 -32373.149 0 -32373.149 84401.742 4428.5559 1576.663 1347.1487 1620.2996 178.74481 5.6391294 160 5616 0 2450.7774 -32373.149 0 -32373.149 84401.742 4428.5542 1576.6441 1347.134 1620.3077 178.74154 5.6426046 161 5616 0 2450.7608 -32373.149 0 -32373.149 84401.742 4428.5487 1576.6147 1347.119 1620.2989 178.74827 5.6393173 162 5616 0 2450.7149 -32373.149 0 -32373.149 84401.742 4428.5396 1576.5514 1347.0537 1620.3107 178.7491 5.6327691 163 5616 0 2450.6902 -32373.149 0 -32373.149 84401.742 4428.5555 1576.5186 1346.9966 1620.3374 178.74503 5.6362747 164 5616 0 2450.6922 -32373.149 0 -32373.149 84401.742 4428.5653 1576.5185 1346.9927 1620.3234 178.74974 5.6312558 165 5616 0 2450.6853 -32373.149 0 -32373.149 84401.742 4428.5638 1576.5152 1346.9769 1620.3293 178.7469 5.6338995 166 5616 0 2450.6753 -32373.149 0 -32373.149 84401.742 4428.5526 1576.5123 1346.961 1620.3306 178.75343 5.6398989 167 5616 0 2450.661 -32373.149 0 -32373.149 84401.742 4428.5425 1576.4991 1346.9413 1620.3265 178.75638 5.6487365 168 5616 0 2450.6495 -32373.149 0 -32373.149 84401.742 4428.5466 1576.4805 1346.9213 1620.3345 178.75319 5.6525331 169 5616 0 2450.6416 -32373.149 0 -32373.149 84401.742 4428.5466 1576.464 1346.9143 1620.3316 178.75504 5.6537357 170 5616 0 2450.6294 -32373.149 0 -32373.149 84401.742 4428.5358 1576.451 1346.9014 1620.3353 178.75169 5.6550515 171 5616 0 2450.6021 -32373.149 0 -32373.149 84401.742 4428.5253 1576.4142 1346.8668 1620.3415 178.75437 5.6517465 172 5616 0 2450.5949 -32373.149 0 -32373.149 84401.742 4428.5341 1576.3965 1346.8542 1620.3395 178.75497 5.6496734 173 5616 0 2450.5938 -32373.149 0 -32373.149 84401.742 4428.5421 1576.3948 1346.8445 1620.3442 178.74761 5.649432 174 5616 0 2450.5946 -32373.149 0 -32373.149 84401.742 4428.5434 1576.397 1346.8434 1620.3423 178.75055 5.6469024 175 5616 0 2450.5916 -32373.149 0 -32373.149 84401.742 4428.5406 1576.3956 1346.8387 1620.3418 178.75189 5.6467738 176 5616 0 2450.5857 -32373.149 0 -32373.149 84401.742 4428.5343 1576.3913 1346.8315 1620.343 178.75398 5.6469929 177 5616 0 2450.5825 -32373.149 0 -32373.149 84401.742 4428.5355 1576.3844 1346.8276 1620.3395 178.75472 5.6475727 178 5616 0 2450.5766 -32373.149 0 -32373.149 84401.742 4428.5371 1576.3739 1346.8187 1620.3414 178.75269 5.649804 179 5616 0 2450.5732 -32373.149 0 -32373.149 84401.742 4428.5334 1576.3712 1346.8149 1620.344 178.75322 5.6501033 180 5616 0 2450.5731 -32373.149 0 -32373.149 84401.742 4428.5307 1576.3723 1346.8161 1620.3413 178.75538 5.6491158 181 5616 0 2450.5704 -32373.149 0 -32373.149 84401.742 4428.5307 1576.3696 1346.8108 1620.3424 178.75485 5.6494767 182 5616 0 2450.5657 -32373.149 0 -32373.149 84401.742 4428.5334 1576.3627 1346.801 1620.3463 178.7536 5.649615 183 5616 0 2450.5596 -32373.149 0 -32373.149 84401.742 4428.5371 1576.3525 1346.7892 1620.3466 178.75249 5.6489221 184 5616 0 2450.5479 -32373.149 0 -32373.149 84401.742 4428.5365 1576.3369 1346.7702 1620.35 178.74957 5.6507142 185 5616 0 2450.5382 -32373.149 0 -32373.149 84401.742 4428.5291 1576.3246 1346.7608 1620.3507 178.75472 5.6488704 186 5616 0 2450.5286 -32373.149 0 -32373.149 84401.742 4428.5236 1576.3117 1346.7507 1620.3473 178.75439 5.6495975 187 5616 0 2450.5047 -32373.149 0 -32373.149 84401.742 4428.5156 1576.279 1346.7195 1620.3505 178.75543 5.6521871 188 5616 0 2450.4965 -32373.149 0 -32373.149 84401.742 4428.5117 1576.2677 1346.7099 1620.3523 178.75866 5.6510176 189 5616 0 2450.4974 -32373.149 0 -32373.149 84401.742 4428.5128 1576.27 1346.7092 1620.3455 178.7546 5.65028 190 5616 0 2450.4934 -32373.149 0 -32373.149 84401.742 4428.5162 1576.2675 1346.6964 1620.3487 178.75375 5.6504254 191 5616 0 2450.4885 -32373.149 0 -32373.149 84401.742 4428.5158 1576.2619 1346.6879 1620.3545 178.75666 5.6511209 192 5616 0 2450.4861 -32373.149 0 -32373.149 84401.742 4428.5139 1576.2585 1346.6858 1620.3533 178.75704 5.651499 193 5616 0 2450.4845 -32373.149 0 -32373.149 84401.742 4428.5126 1576.2558 1346.6852 1620.352 178.75625 5.6514462 194 5616 0 2450.4822 -32373.149 0 -32373.149 84401.742 4428.5115 1576.2521 1346.6829 1620.3538 178.75545 5.652942 195 5616 0 2450.4793 -32373.149 0 -32373.149 84401.742 4428.5112 1576.2477 1346.6791 1620.3546 178.75532 5.653563 196 5616 0 2450.478 -32373.149 0 -32373.149 84401.742 4428.5118 1576.2461 1346.6763 1620.3537 178.75574 5.6524967 197 5616 0 2450.4757 -32373.149 0 -32373.149 84401.742 4428.5113 1576.2442 1346.6718 1620.3548 178.75606 5.6522739 198 5616 0 2450.476 -32373.149 0 -32373.149 84401.742 4428.5106 1576.2451 1346.6723 1620.3542 178.75639 5.6523849 199 5616 0 2450.4752 -32373.149 0 -32373.149 84401.742 4428.513 1576.2436 1346.6689 1620.3537 178.75456 5.6521077 200 5616 0 2450.4669 -32373.149 0 -32373.149 84401.742 4428.5146 1576.2311 1346.6549 1620.3573 178.75122 5.6530893 201 5616 0 2450.4522 -32373.149 0 -32373.149 84401.742 4428.5029 1576.2116 1346.642 1620.3534 178.75582 5.6527039 202 5616 0 2450.4464 -32373.149 0 -32373.149 84401.742 4428.4995 1576.2062 1346.6335 1620.3529 178.75763 5.6520988 203 5616 0 2450.4395 -32373.149 0 -32373.149 84401.742 4428.4995 1576.1987 1346.6204 1620.359 178.75731 5.6538022 204 5616 0 2450.4292 -32373.149 0 -32373.149 84401.742 4428.4978 1576.1856 1346.6043 1620.3619 178.75748 5.6553642 205 5616 0 2450.4258 -32373.149 0 -32373.149 84401.742 4428.496 1576.1802 1346.6012 1620.357 178.7569 5.6541845 206 5616 0 2450.4231 -32373.149 0 -32373.149 84401.742 4428.4972 1576.1761 1346.5961 1620.36 178.7553 5.6551948 207 5616 0 2450.4222 -32373.149 0 -32373.149 84401.742 4428.4978 1576.1736 1346.5952 1620.359 178.75572 5.6553753 208 5616 0 2450.4209 -32373.149 0 -32373.149 84401.742 4428.497 1576.1718 1346.5939 1620.3577 178.75648 5.654648 209 5616 0 2450.4162 -32373.149 0 -32373.149 84401.742 4428.4952 1576.1671 1346.5862 1620.3613 178.75613 5.6545416 210 5616 0 2450.4158 -32373.149 0 -32373.149 84401.742 4428.4934 1576.1666 1346.5874 1620.359 178.75718 5.6542158 211 5616 0 2450.4171 -32373.149 0 -32373.149 84401.742 4428.4936 1576.167 1346.5907 1620.3568 178.75726 5.654498 212 5616 0 2450.4158 -32373.149 0 -32373.149 84401.742 4428.4949 1576.165 1346.5874 1620.3589 178.75634 5.6546531 213 5616 0 2450.4134 -32373.149 0 -32373.149 84401.742 4428.4952 1576.1627 1346.5824 1620.3597 178.75647 5.6538867 214 5616 0 2450.4134 -32373.149 0 -32373.149 84401.742 4428.4952 1576.1627 1346.5824 1620.3597 178.75647 5.6538867 Loop time of 14.7784 on 2 procs for 214 steps with 5616 atoms 99.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -32369.1731576507 -32373.1485959726 -32373.1485959726 Force two-norm initial, final = 4.7225345 0.00038322999 Force max component initial, final = 0.43290474 3.7467765e-05 Final line search alpha, max atom move = 0.0625 2.3417353e-06 Iterations, force evaluations = 214 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.618 | 14.624 | 14.629 | 0.1 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089499 | 0.097732 | 0.10596 | 2.6 | 0.66 Output | 0.014264 | 0.015669 | 0.017074 | 1.1 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04114 | | | 0.28 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5048 ave 5049 max 5047 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: 218628 ave 218640 max 218616 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 437256 Ave neighs/atom = 77.858974 Neighbor list builds = 0 Dangerous builds = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 18 28 6 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 : 214 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) = 5.376 | 5.376 | 5.376 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 214 5616 0 2450.4134 -32373.149 0 -32373.149 84401.742 4428.4952 1576.1627 1346.5824 1620.3597 178.75647 5.6538867 215 5616 0 1969.5847 -32373.177 0 -32373.177 84415.753 3883.4082 1127.0093 898.33668 1617.1473 109.02675 -10.494143 216 5616 0 1529.179 -32373.2 0 -32373.2 84428.597 3372.3611 721.28051 493.89551 1613.6241 61.235224 -19.120953 217 5616 0 1135.6149 -32373.219 0 -32373.219 84440.081 2900.8412 365.84125 140.16226 1609.6468 31.096067 -21.903628 218 5616 0 795.87692 -32373.236 0 -32373.236 84449.996 2474.8149 68.158035 -155.34216 1605.0278 14.15366 -20.601208 219 5616 0 516.69064 -32373.25 0 -32373.25 84458.14 2100.0356 -164.60286 -385.36078 1599.5071 6.0390546 -16.961416 220 5616 0 302.85239 -32373.264 0 -32373.264 84464.369 1780.6391 -327.38828 -544.69363 1592.724 2.8900763 -12.554866 221 5616 0 154.65127 -32373.277 0 -32373.277 84468.671 1516.9731 -420.04488 -632.97444 1584.1978 1.855966 -8.5537407 222 5616 0 65.310555 -32373.29 0 -32373.29 84471.244 1303.4437 -450.07292 -657.4391 1573.3335 1.4041074 -5.555216 223 5616 0 20.777269 -32373.303 0 -32373.303 84472.501 1128.3425 -432.83358 -633.17708 1559.4513 1.083305 -3.6064988 224 5616 0 3.6791994 -32373.316 0 -32373.316 84472.952 977.18892 -387.2617 -578.88962 1541.7959 0.86213909 -2.4514658 225 5616 0 -0.55827841 -32373.329 0 -32373.329 84473.026 842.00299 -331.16528 -512.51255 1520.1341 0.70969403 -1.7999058 226 5616 0 -0.97088567 -32373.339 0 -32373.339 84472.994 727.69816 -279.97521 -450.63562 1496.3487 0.60178292 -1.4167856 227 5616 0 -0.88222064 -32373.348 0 -32373.348 84472.951 628.75017 -235.77837 -395.61847 1470.6895 0.51437479 -1.1310742 228 5616 0 -0.77069607 -32373.357 0 -32373.357 84472.911 542.79828 -198.00416 -347.1062 1443.3834 0.43942168 -0.89443925 229 5616 0 -0.68872032 -32373.364 0 -32373.364 84472.875 468.16497 -165.81047 -304.42067 1414.6291 0.37442979 -0.69213969 230 5616 0 -0.63279379 -32373.37 0 -32373.37 84472.841 403.44216 -138.42713 -266.91341 1384.6001 0.31773518 -0.5183758 231 5616 0 -0.59507756 -32373.377 0 -32373.377 84472.81 347.40542 -115.18639 -234.00427 1353.4487 0.26854269 -0.36945497 232 5616 0 -0.56932145 -32373.382 0 -32373.382 84472.781 298.9809 -95.511819 -205.17705 1321.3088 0.22579203 -0.24255595 233 5616 0 -0.55100331 -32373.387 0 -32373.387 84472.753 257.22318 -78.904916 -179.97128 1288.2986 0.18893252 -0.13506755 234 5616 0 -0.53693469 -32373.392 0 -32373.392 84472.726 221.29774 -64.933546 -157.975 1254.5228 0.15708154 -0.044792178 235 5616 0 -0.5249197 -32373.397 0 -32373.397 84472.7 190.46652 -53.222488 -138.81879 1220.0743 0.12986148 0.030399827 236 5616 0 -0.51349596 -32373.402 0 -32373.402 84472.675 164.07591 -43.445599 -122.1708 1185.0355 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1.599687 849 5616 0 5.279742 -32373.468 0 -32373.468 84471.943 2.3072444 8.4562287 5.0757529 -9.4014749 -0.22410834 -3.1374813 850 5616 0 0.075039458 -32373.468 0 -32373.468 84472.096 2.8087197 -4.3023425 1.7187412 -7.3321961 2.4847212 -0.46655139 851 5616 0 -0.95723577 -32373.468 0 -32373.468 84472.127 2.5437036 -6.2206085 0.80519762 -6.7843274 -0.31383321 -0.3293688 852 5616 0 4.6021113 -32373.468 0 -32373.468 84471.965 4.4236181 5.0252458 4.3574699 -4.2268942 0.32478585 3.057236 853 5616 0 1.9197914 -32373.468 0 -32373.468 84472.044 0.12433325 4.7657539 0.86928705 -2.9195966 -0.67943482 1.1590472 854 5616 0 -0.79714125 -32373.468 0 -32373.468 84472.124 -2.2001792 1.3178527 -1.5090973 -2.7925687 0.94099425 -0.023742383 855 5616 0 -1.3104201 -32373.468 0 -32373.468 84472.139 -2.4031566 0.28699243 -1.8150961 -2.6972213 0.36808155 -0.68567295 856 5616 0 0.51752321 -32373.468 0 -32373.468 84472.085 -0.31066451 1.7095578 0.15367638 -2.6017438 -0.49282503 0.023765748 857 5616 0 0.88739534 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84472.063 -0.29530231 4.6163416 -0.46696427 -1.720243 -1.8594471 0.73198655 874 5616 0 3.1403753 -32373.468 0 -32373.468 84472.009 0.53739752 6.4857476 2.3979807 -2.5210271 -0.019708248 8.2157728 875 5616 0 -4.2480982 -32373.468 0 -32373.468 84472.222 -14.628987 -6.2870588 8.1717513 -10.335657 8.8357199 22.687912 876 5616 0 -6.6678943 -32373.468 0 -32373.468 84472.289 -22.854507 -13.831361 16.682185 -18.119618 -8.3174612 6.7175623 877 5616 0 -0.50436548 -32373.469 0 -32373.469 84472.108 -16.151453 -7.8552294 22.493586 -20.366508 2.1863265 -1.3719882 878 5616 0 8.5752201 -32373.469 0 -32373.469 84471.846 5.8618774 7.9374617 11.926321 -22.279034 -7.6536278 -7.4938006 879 5616 0 4.9819324 -32373.469 0 -32373.469 84471.955 7.6060327 7.1672597 0.17250484 -22.621887 2.2425333 -1.4036316 880 5616 0 -11.846356 -32373.469 0 -32373.469 84472.45 -7.1188268 -9.0019 -19.418341 -20.643824 -3.4442394 3.8388655 881 5616 0 -27.016403 -32373.469 0 -32373.469 84472.9 -18.662022 -23.704017 -38.683169 -11.532311 -1.5512405 13.100851 882 5616 0 -3.4533729 -32373.469 0 -32373.469 84472.213 6.3399718 -0.50295172 -16.197139 -1.7139564 1.5254965 5.3142997 883 5616 0 -0.92875268 -32373.469 0 -32373.469 84472.138 7.7395747 1.621178 -12.147011 -1.4096227 -1.3069537 1.1785668 884 5616 0 1.2107883 -32373.469 0 -32373.469 84472.074 6.7155251 2.7134039 -5.7965642 -0.69118563 3.7805194 -0.36627507 885 5616 0 1.7742686 -32373.469 0 -32373.469 84472.057 4.0173874 2.1727459 -0.86732731 0.044282217 0.88714083 -2.6736716 886 5616 0 0.4847485 -32373.469 0 -32373.469 84472.095 2.483609 0.82657914 -1.8559426 0.063866575 -0.058715862 -1.0867612 887 5616 0 -0.38043472 -32373.469 0 -32373.469 84472.12 1.0414114 -0.15524515 -2.0274704 0.13893556 0.4774591 0.78960413 888 5616 0 -0.4585371 -32373.469 0 -32373.469 84472.122 0.49793795 -0.32690781 -1.5466414 0.2147651 -0.20902101 0.85878459 889 5616 0 0.07300469 -32373.469 0 -32373.469 84472.106 0.71270511 0.14967162 -0.64336266 0.27351786 -0.067125026 -0.0070336368 890 5616 0 -0.099298884 -32373.469 0 -32373.469 84472.111 0.29481401 -0.057983842 -0.53472682 0.29615476 0.25166208 0.067621053 891 5616 0 -0.11798225 -32373.469 0 -32373.469 84472.112 0.038118284 -0.11116181 -0.28090322 0.31526853 -0.062248016 -0.053550778 892 5616 0 -0.11798225 -32373.469 0 -32373.469 84472.112 0.038118284 -0.11116181 -0.28090322 0.31526853 -0.062248016 -0.053550778 Loop time of 74.9064 on 2 procs for 678 steps with 5616 atoms 99.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -32373.1485959726 -32373.4685893099 -32373.4685893099 Force two-norm initial, final = 268.24806 0.038249538 Force max component initial, final = 233.29059 0.017436761 Final line search alpha, max atom move = 5.8861619e-06 1.026356e-07 Iterations, force evaluations = 678 4533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.451 | 72.734 | 73.017 | 3.3 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1393 | 1.4269 | 1.7145 | 24.1 | 1.90 Output | 0.046053 | 0.052338 | 0.058622 | 2.7 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6932 | | | 0.93 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5048.5 ave 5049 max 5048 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: 218676 ave 218688 max 218664 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 437352 Ave neighs/atom = 77.876068 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:30