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 (60.392172 91.488443 19.915752) with tilt (0 -0.41139506 0) 1 by 2 by 1 MPI processor grid reading atoms ... 10080 atoms reading velocities ... 10080 velocities read_data CPU = 0.112 seconds Changing box ... triclinic box = (0 0 0) to (60.392172 91.488443 19.915752) with tilt (0 -0.41139506 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_020840179467_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 19 29 7 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) = 6.327 | 6.327 | 6.327 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 10080 0 2589.0559 -44820.664 0 -44820.664 110038.23 4304.4661 2213.3392 1249.3624 1457.8846 46.994452 212.91741 1 10080 0 2545.3048 -44822.003 0 -44822.003 110038.23 4162.5091 2132.9314 1340.4738 1375.8562 39.727882 188.4774 2 10080 0 2484.0008 -44822.725 0 -44822.725 110038.23 4082.393 2054.4177 1315.1918 1392.3621 43.130048 183.75535 3 10080 0 2452.2779 -44823.274 0 -44823.274 110038.23 3994.2041 1987.0158 1375.6138 1367.4459 42.509375 180.28791 4 10080 0 2418.5317 -44823.665 0 -44823.665 110038.23 3955.869 1944.563 1355.1629 1377.7982 41.758054 184.33862 5 10080 0 2389.123 -44823.887 0 -44823.887 110038.23 3940.9068 1917.0536 1309.4088 1401.7507 42.388556 191.11149 6 10080 0 2373.5834 -44824.033 0 -44824.033 110038.23 3927.386 1898.3495 1295.0146 1413.0464 41.279924 195.50055 7 10080 0 2342.3199 -44824.195 0 -44824.195 110038.23 3908.7636 1866.885 1251.3112 1442.1696 41.165589 208.97855 8 10080 0 2321.6078 -44824.287 0 -44824.287 110038.23 3893.0925 1843.4776 1228.2531 1461.5559 39.196949 216.82739 9 10080 0 2315.5997 -44824.421 0 -44824.421 110038.23 3875.8724 1831.0106 1239.9161 1453.8649 38.380199 213.43155 10 10080 0 2305.7187 -44824.564 0 -44824.564 110038.23 3855.4819 1812.9339 1248.7402 1448.2871 39.470164 210.76283 11 10080 0 2302.9088 -44824.596 0 -44824.596 110038.23 3851.6901 1808.2767 1248.7597 1449.3917 39.997081 209.74834 12 10080 0 2293.8614 -44824.672 0 -44824.672 110038.23 3840.482 1792.6075 1248.4947 1453.1815 40.810556 208.73386 13 10080 0 2282.1407 -44824.751 0 -44824.751 110038.23 3831.5419 1775.1188 1239.7614 1463.1331 43.783865 209.70358 14 10080 0 2244.5957 -44824.976 0 -44824.976 110038.23 3801.5641 1713.0656 1219.1574 1495.6254 54.420491 217.96092 15 10080 0 2231.8467 -44825.066 0 -44825.066 110038.23 3786.9057 1686.5976 1222.037 1509.5633 59.700512 225.46976 16 10080 0 2215.836 -44825.131 0 -44825.131 110038.23 3777.8926 1659.2656 1210.3498 1534.1782 64.433886 235.55577 17 10080 0 2209.5557 -44825.165 0 -44825.165 110038.23 3776.8417 1651.9404 1199.885 1541.0955 64.774937 237.82748 18 10080 0 2204.3778 -44825.201 0 -44825.201 110038.23 3775.8293 1641.4243 1195.8797 1546.3303 64.858495 243.38373 19 10080 0 2196.2243 -44825.235 0 -44825.235 110038.23 3776.0076 1627.8408 1184.8244 1555.7899 65.248259 249.86895 20 10080 0 2193.4978 -44825.26 0 -44825.26 110038.23 3775.4296 1621.8452 1183.2187 1559.1377 66.521521 251.24208 21 10080 0 2193.6377 -44825.274 0 -44825.274 110038.23 3774.3442 1618.9189 1187.6499 1558.6304 67.36883 252.04603 22 10080 0 2192.9608 -44825.286 0 -44825.286 110038.23 3773.8165 1617.7004 1187.3656 1558.6383 67.472739 252.25283 23 10080 0 2190.2937 -44825.295 0 -44825.295 110038.23 3776.5795 1613.5664 1180.7352 1564.3316 68.816441 253.97123 24 10080 0 2187.8138 -44825.317 0 -44825.317 110038.23 3779.1723 1605.3128 1178.9562 1570.8306 71.48748 257.28132 25 10080 0 2187.0522 -44825.341 0 -44825.341 110038.23 3777.2734 1599.1765 1184.7069 1571.0422 73.046348 259.58338 26 10080 0 2183.9843 -44825.356 0 -44825.356 110038.23 3778.1316 1592.1918 1181.6296 1575.4522 74.593305 262.61722 27 10080 0 2180.0742 -44825.375 0 -44825.375 110038.23 3778.9997 1581.9302 1179.2925 1581.1263 76.595491 267.69948 28 10080 0 2178.1854 -44825.393 0 -44825.393 110038.23 3777.9225 1577.8357 1178.7982 1582.5463 76.982762 269.26855 29 10080 0 2175.4454 -44825.401 0 -44825.401 110038.23 3778.5066 1574.6115 1173.218 1586.36 77.428774 270.37089 30 10080 0 2174.1454 -44825.407 0 -44825.407 110038.23 3778.4504 1571.395 1172.5909 1588.3492 78.10045 271.75753 31 10080 0 2163.8096 -44825.439 0 -44825.439 110038.23 3779.6087 1547.3993 1164.4207 1603.268 83.527682 280.80783 32 10080 0 2150.288 -44825.49 0 -44825.49 110038.23 3779.046 1514.9057 1156.9123 1623.6786 92.860343 294.10594 33 10080 0 2132.2499 -44825.545 0 -44825.545 110038.23 3778.7656 1459.8009 1158.1833 1661.315 110.04143 318.15616 34 10080 0 2124.8948 -44825.594 0 -44825.594 110038.23 3774.9148 1442.7048 1157.0647 1671.9089 113.53406 323.35272 35 10080 0 2117.0583 -44825.626 0 -44825.626 110038.23 3773.5095 1431.733 1145.9324 1682.6282 115.878 326.02552 36 10080 0 2113.9051 -44825.637 0 -44825.637 110038.23 3773.2794 1426.649 1141.7867 1687.0569 116.42721 326.1169 37 10080 0 2113.4796 -44825.646 0 -44825.646 110038.23 3772.3647 1424.3653 1143.7088 1687.0042 116.60024 325.04935 38 10080 0 2111.9889 -44825.652 0 -44825.652 110038.23 3772.2924 1421.9179 1141.7564 1689.0819 117.00322 323.43856 39 10080 0 2110.2344 -44825.657 0 -44825.657 110038.23 3771.4832 1419.1836 1140.0364 1691.1183 117.0183 320.52629 40 10080 0 2108.4654 -44825.664 0 -44825.664 110038.23 3769.6335 1416.9478 1138.8147 1693.3515 117.28015 317.60749 41 10080 0 2106.2489 -44825.67 0 -44825.67 110038.23 3768.9586 1414.5167 1135.2715 1697.7675 117.52738 313.88238 42 10080 0 2104.8203 -44825.674 0 -44825.674 110038.23 3768.3346 1412.3219 1133.8044 1701.0866 117.73387 310.00149 43 10080 0 2103.8881 -44825.681 0 -44825.681 110038.23 3766.6305 1410.5236 1134.5103 1702.0869 117.90855 306.06452 44 10080 0 2103.5349 -44825.683 0 -44825.683 110038.23 3766.2714 1410.1459 1134.1875 1702.6111 117.95264 305.23864 45 10080 0 2103.1575 -44825.685 0 -44825.685 110038.23 3765.1127 1409.6469 1134.7129 1703.3416 118.07249 303.45849 46 10080 0 2102.1696 -44825.689 0 -44825.689 110038.23 3763.3482 1408.708 1134.4526 1704.8147 118.16174 299.48831 47 10080 0 2101.1167 -44825.693 0 -44825.693 110038.23 3762.573 1407.8013 1132.9757 1705.7147 118.32096 296.3826 48 10080 0 2100.5258 -44825.696 0 -44825.696 110038.23 3762.0681 1406.6822 1132.8271 1706.3469 118.44098 292.9068 49 10080 0 2098.8369 -44825.7 0 -44825.7 110038.23 3761.0372 1403.8118 1131.6616 1708.895 119.25394 285.01404 50 10080 0 2094.7013 -44825.708 0 -44825.708 110038.23 3757.2593 1396.8991 1129.9455 1713.7931 120.41935 263.78948 51 10080 0 2089.6611 -44825.717 0 -44825.717 110038.23 3752.8738 1389.8763 1126.2331 1719.7576 121.12693 242.79458 52 10080 0 2086.8333 -44825.725 0 -44825.725 110038.23 3751.6664 1386.3172 1122.5163 1723.6237 120.87518 236.36562 53 10080 0 2083.9737 -44825.733 0 -44825.733 110038.23 3749.2812 1382.6062 1120.0337 1726.9022 120.45673 230.68847 54 10080 0 2081.4612 -44825.739 0 -44825.739 110038.23 3747.8395 1379.2677 1117.2764 1729.5917 119.84257 226.78597 55 10080 0 2080.0456 -44825.743 0 -44825.743 110038.23 3747.3692 1377.5635 1115.2041 1731.6724 119.604 224.97454 56 10080 0 2079.9797 -44825.745 0 -44825.745 110038.23 3747.5724 1377.236 1115.1307 1732.503 119.50199 224.34276 57 10080 0 2080.0061 -44825.747 0 -44825.747 110038.23 3747.7416 1376.9507 1115.326 1732.8474 119.26479 223.49026 58 10080 0 2079.7462 -44825.749 0 -44825.749 110038.23 3747.6515 1376.4064 1115.1808 1733.2186 119.0823 222.78818 59 10080 0 2079.2493 -44825.75 0 -44825.75 110038.23 3748.0136 1375.1999 1114.5344 1734.0398 118.52504 221.60611 60 10080 0 2078.4504 -44825.752 0 -44825.752 110038.23 3748.4239 1373.7793 1113.1481 1735.0649 117.87308 220.57023 61 10080 0 2078.0449 -44825.754 0 -44825.754 110038.23 3748.3974 1373.1987 1112.5387 1735.2993 117.64647 220.23905 62 10080 0 2077.6692 -44825.754 0 -44825.754 110038.23 3748.4846 1372.6596 1111.8634 1735.4054 117.36261 219.82396 63 10080 0 2077.0714 -44825.755 0 -44825.755 110038.23 3748.5126 1371.917 1110.7844 1735.6365 117.04486 219.23611 64 10080 0 2076.6259 -44825.756 0 -44825.756 110038.23 3748.6726 1371.0924 1110.1126 1735.7349 116.56107 218.14323 65 10080 0 2075.5225 -44825.759 0 -44825.759 110038.23 3749.1349 1368.8578 1108.5747 1735.8916 115.01106 213.39488 66 10080 0 2074.8228 -44825.761 0 -44825.761 110038.23 3749.3101 1367.4249 1107.7334 1735.8136 114.08397 210.19519 67 10080 0 2073.8869 -44825.763 0 -44825.763 110038.23 3749.5295 1365.3965 1106.7348 1735.8999 112.50705 205.32609 68 10080 0 2073.0089 -44825.765 0 -44825.765 110038.23 3749.7898 1363.1917 1106.0453 1736.2982 111.16688 201.04007 69 10080 0 2071.9588 -44825.767 0 -44825.767 110038.23 3749.9919 1360.7888 1105.0956 1736.693 109.8483 197.29182 70 10080 0 2070.2224 -44825.77 0 -44825.77 110038.23 3749.9985 1357.5745 1103.0941 1737.4487 107.90036 192.50453 71 10080 0 2068.5863 -44825.772 0 -44825.772 110038.23 3749.7729 1354.9204 1101.0656 1738.4406 106.33133 188.41519 72 10080 0 2066.535 -44825.774 0 -44825.774 110038.23 3749.4186 1351.52 1098.6666 1740.126 103.91019 182.49798 73 10080 0 2065.4785 -44825.776 0 -44825.776 110038.23 3749.5426 1349.4436 1097.4493 1741.6096 102.09212 178.25963 74 10080 0 2064.0008 -44825.778 0 -44825.778 110038.23 3749.8365 1346.7346 1095.4314 1743.9375 99.606931 171.82034 75 10080 0 2061.7938 -44825.78 0 -44825.78 110038.23 3749.4758 1343.3945 1092.511 1746.5513 96.189113 162.74753 76 10080 0 2060.8341 -44825.782 0 -44825.782 110038.23 3749.074 1341.8951 1091.5332 1747.429 94.509626 158.38517 77 10080 0 2060.7554 -44825.783 0 -44825.783 110038.23 3749.031 1341.6873 1091.5478 1747.4394 94.429419 158.02847 78 10080 0 2060.5917 -44825.784 0 -44825.784 110038.23 3748.8596 1341.506 1091.4096 1747.3148 94.24052 157.44468 79 10080 0 2060.4587 -44825.784 0 -44825.784 110038.23 3748.6039 1341.3646 1091.4077 1746.9546 94.145413 156.74126 80 10080 0 2060.182 -44825.785 0 -44825.785 110038.23 3748.0657 1341.2006 1091.2797 1746.3661 93.658849 154.92285 81 10080 0 2060.1494 -44825.785 0 -44825.785 110038.23 3748.0004 1341.2527 1091.1951 1746.5049 93.483727 154.51071 82 10080 0 2060.188 -44825.785 0 -44825.785 110038.23 3747.8464 1341.4729 1091.2449 1746.7019 93.351942 154.01272 83 10080 0 2060.1525 -44825.785 0 -44825.785 110038.23 3747.5365 1341.7109 1091.2099 1746.7663 93.086158 153.38415 84 10080 0 2060.0372 -44825.786 0 -44825.786 110038.23 3747.1206 1342.0138 1090.9771 1747.0146 92.711862 152.3333 85 10080 0 2059.8727 -44825.786 0 -44825.786 110038.23 3746.8478 1342.0688 1090.7014 1747.3984 92.376985 151.40542 86 10080 0 2059.6955 -44825.786 0 -44825.786 110038.23 3746.4643 1341.9795 1090.6426 1747.408 91.971225 150.4375 87 10080 0 2059.4022 -44825.787 0 -44825.787 110038.23 3746.0368 1341.7912 1090.3787 1747.3897 91.589715 149.28188 88 10080 0 2059.0277 -44825.787 0 -44825.787 110038.23 3745.5835 1341.5974 1089.9023 1747.568 90.933485 147.63505 89 10080 0 2058.7122 -44825.787 0 -44825.787 110038.23 3744.7804 1341.5681 1089.7882 1747.8422 89.750558 144.74417 90 10080 0 2058.0153 -44825.788 0 -44825.788 110038.23 3743.3145 1341.6449 1089.0866 1748.4197 87.805935 139.80643 91 10080 0 2057.3233 -44825.789 0 -44825.789 110038.23 3742.2532 1341.7818 1087.935 1748.847 86.339184 136.45815 92 10080 0 2056.4513 -44825.789 0 -44825.789 110038.23 3740.6403 1342.1293 1086.5844 1749.5121 84.188817 131.4772 93 10080 0 2056.1792 -44825.79 0 -44825.79 110038.23 3740.113 1342.1638 1086.2607 1749.9999 83.388721 129.63867 94 10080 0 2056.1497 -44825.79 0 -44825.79 110038.23 3740.2009 1342.0747 1086.1734 1750.1427 83.334501 129.60436 95 10080 0 2056.1107 -44825.79 0 -44825.79 110038.23 3740.2495 1341.9759 1086.1066 1750.1602 83.34226 129.60648 96 10080 0 2055.9924 -44825.79 0 -44825.79 110038.23 3740.3022 1341.8582 1085.8168 1750.1631 83.190883 129.45771 97 10080 0 2055.8609 -44825.79 0 -44825.79 110038.23 3740.3357 1341.7918 1085.4551 1750.1202 83.092472 129.33426 98 10080 0 2055.7265 -44825.791 0 -44825.791 110038.23 3740.3564 1341.8622 1084.9608 1749.7086 82.359715 128.522 99 10080 0 2055.4152 -44825.792 0 -44825.792 110038.23 3740.627 1341.8354 1083.7831 1749.2707 81.389647 127.42338 100 10080 0 2055.248 -44825.792 0 -44825.792 110038.23 3740.7598 1341.7107 1083.2734 1749.0451 80.904978 126.88196 101 10080 0 2055.1982 -44825.792 0 -44825.792 110038.23 3740.8003 1341.4515 1083.3427 1748.9378 80.777141 126.7037 102 10080 0 2055.0064 -44825.792 0 -44825.792 110038.23 3740.9543 1340.9823 1083.0826 1748.9936 80.575858 126.40533 103 10080 0 2054.8905 -44825.792 0 -44825.792 110038.23 3740.9157 1340.7357 1083.0201 1748.9541 80.341806 126.04687 104 10080 0 2054.8002 -44825.792 0 -44825.792 110038.23 3740.7472 1340.6068 1083.0466 1748.8499 80.16651 125.67546 105 10080 0 2054.654 -44825.792 0 -44825.792 110038.23 3740.5587 1340.4551 1082.9481 1748.8452 79.777902 124.962 106 10080 0 2054.5643 -44825.792 0 -44825.792 110038.23 3740.5925 1340.3059 1082.7946 1749.1666 79.352218 124.12735 107 10080 0 2054.4476 -44825.793 0 -44825.793 110038.23 3740.5219 1340.0879 1082.7328 1749.5468 78.569876 122.56928 108 10080 0 2054.2699 -44825.793 0 -44825.793 110038.23 3740.2444 1339.9743 1082.591 1749.5652 77.987616 121.53342 109 10080 0 2053.9373 -44825.793 0 -44825.793 110038.23 3739.9146 1339.7893 1082.108 1749.6702 77.323883 120.36411 110 10080 0 2053.6341 -44825.793 0 -44825.793 110038.23 3739.6395 1339.4313 1081.8313 1749.7142 76.327699 118.76269 111 10080 0 2053.2295 -44825.794 0 -44825.794 110038.23 3739.3182 1338.9225 1081.4477 1749.7945 74.986903 116.54099 112 10080 0 2052.9075 -44825.794 0 -44825.794 110038.23 3739.2006 1338.5906 1080.9313 1750.0076 73.950998 114.82453 113 10080 0 2052.7523 -44825.794 0 -44825.794 110038.23 3739.1614 1338.4456 1080.6499 1750.1574 73.383213 113.79736 114 10080 0 2052.5921 -44825.794 0 -44825.794 110038.23 3739.1064 1338.3188 1080.3511 1750.3378 72.705222 112.65538 115 10080 0 2052.4052 -44825.794 0 -44825.794 110038.23 3738.9663 1338.2131 1080.0362 1750.4765 72.155034 111.75665 116 10080 0 2052.2642 -44825.794 0 -44825.794 110038.23 3738.8321 1338.1241 1079.8362 1750.5022 71.764096 111.17986 117 10080 0 2051.9417 -44825.795 0 -44825.795 110038.23 3738.6881 1337.8248 1079.3121 1750.636 70.927363 110.05941 118 10080 0 2051.4568 -44825.795 0 -44825.795 110038.23 3738.5276 1337.281 1078.5617 1750.8223 69.615171 108.26684 119 10080 0 2051.1298 -44825.795 0 -44825.795 110038.23 3738.5281 1336.8381 1078.0234 1750.9524 68.68732 106.94582 120 10080 0 2050.7854 -44825.795 0 -44825.795 110038.23 3738.6693 1336.4034 1077.2834 1751.1817 67.745627 105.57334 121 10080 0 2050.6383 -44825.795 0 -44825.795 110038.23 3738.5689 1336.2887 1077.0571 1751.1822 67.183298 104.72431 122 10080 0 2050.543 -44825.796 0 -44825.796 110038.23 3738.3636 1336.265 1077.0004 1751.133 66.807951 104.15063 123 10080 0 2050.4282 -44825.796 0 -44825.796 110038.23 3738.2779 1336.1755 1076.8313 1751.1221 66.464743 103.65602 124 10080 0 2050.3132 -44825.796 0 -44825.796 110038.23 3738.1942 1336.058 1076.6874 1751.0378 66.139521 103.15649 125 10080 0 2050.2372 -44825.796 0 -44825.796 110038.23 3738.1898 1335.957 1076.5648 1751.0224 65.892413 102.75277 126 10080 0 2050.1291 -44825.796 0 -44825.796 110038.23 3738.2467 1335.8462 1076.2945 1751.1384 65.605878 102.29604 127 10080 0 2050.0478 -44825.796 0 -44825.796 110038.23 3738.2645 1335.7636 1076.1154 1751.1872 65.270841 101.77034 128 10080 0 2049.925 -44825.796 0 -44825.796 110038.23 3738.0475 1335.6949 1076.0325 1751.0261 64.551557 100.6348 129 10080 0 2049.6846 -44825.796 0 -44825.796 110038.23 3737.8027 1335.5424 1075.7086 1750.9582 63.381322 98.830824 130 10080 0 2049.4691 -44825.796 0 -44825.796 110038.23 3737.7973 1335.3212 1075.2888 1751.1192 62.548659 97.582323 131 10080 0 2049.1376 -44825.796 0 -44825.796 110038.23 3737.7598 1334.936 1074.717 1751.2459 61.560734 96.072013 132 10080 0 2048.8512 -44825.796 0 -44825.796 110038.23 3737.7182 1334.5292 1074.3061 1751.2228 60.887358 95.075371 133 10080 0 2048.5622 -44825.797 0 -44825.797 110038.23 3737.6469 1334.0843 1073.9553 1751.2733 60.138517 94.054293 134 10080 0 2048.3804 -44825.797 0 -44825.797 110038.23 3737.5211 1333.8307 1073.7895 1751.3886 59.532005 93.261789 135 10080 0 2048.197 -44825.797 0 -44825.797 110038.23 3737.3407 1333.6981 1073.5523 1751.453 58.955976 92.507104 136 10080 0 2048.0654 -44825.797 0 -44825.797 110038.23 3737.2096 1333.6148 1073.3717 1751.4405 58.520737 91.955016 137 10080 0 2047.9199 -44825.797 0 -44825.797 110038.23 3737.1705 1333.4661 1073.1231 1751.5867 57.974347 91.297886 138 10080 0 2047.8698 -44825.797 0 -44825.797 110038.23 3737.202 1333.4018 1073.0054 1751.7363 57.821292 91.123727 139 10080 0 2047.8658 -44825.797 0 -44825.797 110038.23 3737.2083 1333.3799 1073.0092 1751.7576 57.776504 91.078135 140 10080 0 2047.8505 -44825.797 0 -44825.797 110038.23 3737.2098 1333.3584 1072.9832 1751.7498 57.70315 91.003902 141 10080 0 2047.8284 -44825.797 0 -44825.797 110038.23 3737.2248 1333.334 1072.9262 1751.7466 57.615209 90.91988 142 10080 0 2047.814 -44825.797 0 -44825.797 110038.23 3737.2317 1333.3252 1072.885 1751.7679 57.518578 90.831282 143 10080 0 2047.8036 -44825.797 0 -44825.797 110038.23 3737.2279 1333.3228 1072.8601 1751.7845 57.404861 90.73264 144 10080 0 2047.7813 -44825.797 0 -44825.797 110038.23 3737.2125 1333.3148 1072.8167 1751.7994 57.283514 90.628302 145 10080 0 2047.7406 -44825.797 0 -44825.797 110038.23 3737.2016 1333.2496 1072.7706 1751.8118 57.05801 90.441972 146 10080 0 2047.6845 -44825.797 0 -44825.797 110038.23 3737.1822 1333.1663 1072.7048 1751.833 56.780387 90.214247 147 10080 0 2047.6492 -44825.797 0 -44825.797 110038.23 3737.1708 1333.1238 1072.653 1751.8543 56.654109 90.113065 148 10080 0 2047.6154 -44825.797 0 -44825.797 110038.23 3737.1839 1333.0734 1072.5889 1751.8818 56.566341 90.048265 149 10080 0 2047.5869 -44825.797 0 -44825.797 110038.23 3737.1814 1333.0419 1072.5373 1751.9006 56.502319 89.998884 150 10080 0 2047.5783 -44825.797 0 -44825.797 110038.23 3737.1688 1333.0301 1072.5361 1751.8984 56.464303 89.965006 151 10080 0 2047.5756 -44825.797 0 -44825.797 110038.23 3737.1729 1333.0149 1072.5391 1751.9028 56.433886 89.939939 152 10080 0 2047.5711 -44825.797 0 -44825.797 110038.23 3737.1834 1332.9995 1072.5305 1751.9173 56.399676 89.913796 153 10080 0 2047.5487 -44825.797 0 -44825.797 110038.23 3737.1689 1332.9728 1072.5043 1751.9154 56.291945 89.822833 154 10080 0 2047.4675 -44825.797 0 -44825.797 110038.23 3737.1645 1332.8621 1072.3759 1751.9481 55.958345 89.539774 155 10080 0 2047.1641 -44825.797 0 -44825.797 110038.23 3737.1497 1332.4347 1071.9078 1752.1415 54.6457 88.42126 156 10080 0 2046.9649 -44825.797 0 -44825.797 110038.23 3737.128 1332.1095 1071.6573 1752.2451 53.668422 87.584987 157 10080 0 2046.9769 -44825.797 0 -44825.797 110038.23 3737.1195 1332.1004 1071.7107 1752.2075 53.662007 87.568773 158 10080 0 2046.9709 -44825.797 0 -44825.797 110038.23 3737.11 1332.0996 1071.7029 1752.1834 53.619945 87.504526 159 10080 0 2046.9672 -44825.797 0 -44825.797 110038.23 3737.1 1332.1084 1071.6932 1752.1287 53.562482 87.405961 160 10080 0 2046.95 -44825.797 0 -44825.797 110038.23 3737.0636 1332.148 1071.6385 1752.0913 53.469885 87.261664 161 10080 0 2046.9504 -44825.797 0 -44825.797 110038.23 3737.0553 1332.1815 1071.6144 1752.0953 53.409268 87.182115 162 10080 0 2046.9513 -44825.797 0 -44825.797 110038.23 3737.0478 1332.2004 1071.6058 1752.0979 53.374041 87.143244 163 10080 0 2046.9572 -44825.797 0 -44825.797 110038.23 3737.0462 1332.2026 1071.6228 1752.0858 53.338887 87.128234 164 10080 0 2046.9596 -44825.797 0 -44825.797 110038.23 3737.0527 1332.1985 1071.6274 1752.1017 53.286405 87.112984 165 10080 0 2046.948 -44825.797 0 -44825.797 110038.23 3737.0529 1332.1832 1071.6079 1752.1401 53.20718 87.073845 166 10080 0 2046.927 -44825.797 0 -44825.797 110038.23 3737.0425 1332.1634 1071.5752 1752.1473 53.159973 87.0457 167 10080 0 2046.8917 -44825.797 0 -44825.797 110038.23 3737.0319 1332.1287 1071.5144 1752.1624 53.079399 86.988148 168 10080 0 2046.8626 -44825.797 0 -44825.797 110038.23 3737.0221 1332.0685 1071.4971 1752.1553 52.937107 86.883895 169 10080 0 2046.8314 -44825.797 0 -44825.797 110038.23 3737.0028 1332.0192 1071.4722 1752.1448 52.776313 86.76095 170 10080 0 2046.8193 -44825.797 0 -44825.797 110038.23 3736.991 1332.0237 1071.4431 1752.1477 52.725563 86.719038 171 10080 0 2046.8161 -44825.797 0 -44825.797 110038.23 3736.9905 1332.0379 1071.4198 1752.1632 52.692443 86.69625 172 10080 0 2046.8155 -44825.797 0 -44825.797 110038.23 3736.9874 1332.0506 1071.4084 1752.1773 52.653395 86.66672 173 10080 0 2046.8183 -44825.797 0 -44825.797 110038.23 3736.9878 1332.0481 1071.419 1752.1752 52.640595 86.656624 174 10080 0 2046.8196 -44825.797 0 -44825.797 110038.23 3736.9939 1332.0417 1071.4231 1752.1734 52.620276 86.642639 175 10080 0 2046.8094 -44825.797 0 -44825.797 110038.23 3737.0004 1332.024 1071.4038 1752.1731 52.503263 86.550167 176 10080 0 2046.7595 -44825.797 0 -44825.797 110038.23 3737.0055 1331.9667 1071.3064 1752.1821 52.074299 86.211662 177 10080 0 2046.6488 -44825.797 0 -44825.797 110038.23 3736.9882 1331.8763 1071.0821 1752.2857 51.414981 85.687915 178 10080 0 2046.5498 -44825.797 0 -44825.797 110038.23 3736.9451 1331.7919 1070.9124 1752.3367 50.743123 85.143142 179 10080 0 2046.2924 -44825.797 0 -44825.797 110038.23 3736.8321 1331.5169 1070.5283 1752.365 48.982353 83.733718 180 10080 0 2046.1505 -44825.797 0 -44825.797 110038.23 3736.7956 1331.3464 1070.3095 1752.3951 48.042742 82.976925 181 10080 0 2046.1183 -44825.797 0 -44825.797 110038.23 3736.7953 1331.2855 1070.2741 1752.41 47.949071 82.91058 182 10080 0 2046.1041 -44825.797 0 -44825.797 110038.23 3736.7882 1331.2573 1070.2668 1752.4041 47.94146 82.914966 183 10080 0 2046.0865 -44825.797 0 -44825.797 110038.23 3736.7826 1331.2222 1070.2546 1752.4017 47.927003 82.917263 184 10080 0 2046.0717 -44825.797 0 -44825.797 110038.23 3736.7762 1331.1948 1070.2441 1752.4119 47.925322 82.937015 185 10080 0 2046.0508 -44825.797 0 -44825.797 110038.23 3736.7642 1331.1518 1070.2363 1752.4306 47.901714 82.951851 186 10080 0 2046.0519 -44825.797 0 -44825.797 110038.23 3736.7568 1331.1578 1070.2412 1752.4293 47.885206 82.944755 187 10080 0 2046.0544 -44825.797 0 -44825.797 110038.23 3736.7532 1331.1623 1070.2478 1752.4319 47.876147 82.947051 188 10080 0 2046.0557 -44825.797 0 -44825.797 110038.23 3736.7551 1331.1612 1070.2508 1752.4358 47.870707 82.946848 189 10080 0 2046.055 -44825.797 0 -44825.797 110038.23 3736.754 1331.1623 1070.2486 1752.4412 47.846545 82.936151 190 10080 0 2046.0513 -44825.797 0 -44825.797 110038.23 3736.7519 1331.163 1070.2391 1752.4545 47.792817 82.919795 191 10080 0 2046.0461 -44825.797 0 -44825.797 110038.23 3736.7488 1331.16 1070.2294 1752.4592 47.747473 82.903162 192 10080 0 2046.0418 -44825.797 0 -44825.797 110038.23 3736.7418 1331.1559 1070.2276 1752.459 47.697108 82.876677 193 10080 0 2046.0371 -44825.797 0 -44825.797 110038.23 3736.7371 1331.1492 1070.2251 1752.4616 47.648604 82.854718 194 10080 0 2046.0332 -44825.797 0 -44825.797 110038.23 3736.7379 1331.1424 1070.2192 1752.4672 47.619657 82.844822 195 10080 0 2046.0307 -44825.797 0 -44825.797 110038.23 3736.738 1331.1399 1070.2141 1752.4688 47.603101 82.835083 196 10080 0 2046.0279 -44825.797 0 -44825.797 110038.23 3736.7357 1331.1389 1070.2091 1752.4683 47.592097 82.828705 197 10080 0 2046.0181 -44825.797 0 -44825.797 110038.23 3736.7351 1331.13 1070.1892 1752.4741 47.533131 82.792358 198 10080 0 2045.9905 -44825.797 0 -44825.797 110038.23 3736.7319 1331.0962 1070.1435 1752.4861 47.342204 82.683647 199 10080 0 2045.9207 -44825.797 0 -44825.797 110038.23 3736.7184 1330.9936 1070.0502 1752.4913 46.730541 82.319466 200 10080 0 2045.849 -44825.797 0 -44825.797 110038.23 3736.7214 1330.8809 1069.9446 1752.5057 46.063745 81.939146 201 10080 0 2045.7969 -44825.797 0 -44825.797 110038.23 3736.7347 1330.8034 1069.8528 1752.5244 45.437105 81.59107 202 10080 0 2045.7306 -44825.797 0 -44825.797 110038.23 3736.7413 1330.7172 1069.7332 1752.5574 44.643607 81.159695 203 10080 0 2045.6644 -44825.797 0 -44825.797 110038.23 3736.7514 1330.6339 1069.6079 1752.6067 43.820614 80.708938 204 10080 0 2045.6491 -44825.797 0 -44825.797 110038.23 3736.7448 1330.6201 1069.5824 1752.6133 43.642152 80.609914 205 10080 0 2045.6366 -44825.797 0 -44825.797 110038.23 3736.7354 1330.6087 1069.5658 1752.6156 43.475463 80.512654 206 10080 0 2045.6364 -44825.797 0 -44825.797 110038.23 3736.7324 1330.6084 1069.5685 1752.6155 43.459001 80.498179 207 10080 0 2045.6339 -44825.797 0 -44825.797 110038.23 3736.7256 1330.609 1069.5671 1752.6181 43.441749 80.482672 208 10080 0 2045.632 -44825.797 0 -44825.797 110038.23 3736.7205 1330.6083 1069.5672 1752.6153 43.433921 80.476314 209 10080 0 2045.629 -44825.797 0 -44825.797 110038.23 3736.7115 1330.6085 1069.567 1752.6112 43.430129 80.471109 210 10080 0 2045.6269 -44825.797 0 -44825.797 110038.23 3736.703 1330.6106 1069.5672 1752.6142 43.424998 80.465368 211 10080 0 2045.6285 -44825.797 0 -44825.797 110038.23 3736.6844 1330.6197 1069.5816 1752.6231 43.407057 80.447292 212 10080 0 2045.6273 -44825.797 0 -44825.797 110038.23 3736.6754 1330.6251 1069.5813 1752.6229 43.399727 80.44071 213 10080 0 2045.6271 -44825.797 0 -44825.797 110038.23 3736.6746 1330.627 1069.5796 1752.6221 43.396942 80.439311 214 10080 0 2045.6278 -44825.797 0 -44825.797 110038.23 3736.6743 1330.6315 1069.5777 1752.6256 43.387465 80.436405 215 10080 0 2045.6296 -44825.797 0 -44825.797 110038.23 3736.6752 1330.636 1069.5774 1752.6306 43.375025 80.432047 216 10080 0 2045.63 -44825.797 0 -44825.797 110038.23 3736.6759 1330.635 1069.579 1752.6316 43.372914 80.430524 217 10080 0 2045.6296 -44825.797 0 -44825.797 110038.23 3736.6753 1330.6335 1069.5801 1752.6327 43.367289 80.426897 218 10080 0 2045.6285 -44825.797 0 -44825.797 110038.23 3736.674 1330.6323 1069.5794 1752.6319 43.357305 80.420505 219 10080 0 2045.6269 -44825.797 0 -44825.797 110038.23 3736.672 1330.6329 1069.5759 1752.6321 43.346883 80.41408 220 10080 0 2045.6264 -44825.797 0 -44825.797 110038.23 3736.6704 1330.6338 1069.5752 1752.6332 43.334614 80.407221 221 10080 0 2045.6265 -44825.797 0 -44825.797 110038.23 3736.6677 1330.6385 1069.5733 1752.6427 43.278527 80.377578 222 10080 0 2045.6263 -44825.797 0 -44825.797 110038.23 3736.6647 1330.6427 1069.5714 1752.6491 43.229694 80.351586 223 10080 0 2045.625 -44825.797 0 -44825.797 110038.23 3736.6597 1330.6466 1069.5687 1752.6493 43.184294 80.326847 224 10080 0 2045.623 -44825.797 0 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80.175332 233 10080 0 2045.6179 -44825.797 0 -44825.797 110038.23 3736.6605 1330.6431 1069.5502 1752.637 42.66823 80.098088 234 10080 0 2045.6174 -44825.797 0 -44825.797 110038.23 3736.6616 1330.6423 1069.5484 1752.6374 42.632957 80.080824 235 10080 0 2045.6175 -44825.797 0 -44825.797 110038.23 3736.6613 1330.6412 1069.5499 1752.6374 42.598105 80.06605 236 10080 0 2045.6169 -44825.797 0 -44825.797 110038.23 3736.6606 1330.6407 1069.5493 1752.639 42.587648 80.060553 237 10080 0 2045.6157 -44825.797 0 -44825.797 110038.23 3736.6608 1330.64 1069.5464 1752.6435 42.578532 80.055596 238 10080 0 2045.6148 -44825.797 0 -44825.797 110038.23 3736.6603 1330.6395 1069.5447 1752.6465 42.571173 80.053681 239 10080 0 2045.6126 -44825.797 0 -44825.797 110038.23 3736.6584 1330.6395 1069.54 1752.6536 42.554828 80.044427 240 10080 0 2045.6123 -44825.797 0 -44825.797 110038.23 3736.6581 1330.6397 1069.539 1752.6565 42.54993 80.040232 241 10080 0 2045.6129 -44825.797 0 -44825.797 110038.23 3736.6581 1330.6396 1069.541 1752.6579 42.545351 80.038615 242 10080 0 2045.6131 -44825.797 0 -44825.797 110038.23 3736.658 1330.6396 1069.5416 1752.6587 42.540365 80.035459 243 10080 0 2045.6122 -44825.797 0 -44825.797 110038.23 3736.6575 1330.6398 1069.5392 1752.6592 42.534881 80.031712 244 10080 0 2045.6117 -44825.797 0 -44825.797 110038.23 3736.6572 1330.6398 1069.5382 1752.6598 42.530568 80.030028 245 10080 0 2045.6121 -44825.797 0 -44825.797 110038.23 3736.6575 1330.6395 1069.5392 1752.6608 42.526698 80.028306 246 10080 0 2045.6121 -44825.797 0 -44825.797 110038.23 3736.6575 1330.64 1069.5388 1752.6626 42.513147 80.020326 247 10080 0 2045.6119 -44825.797 0 -44825.797 110038.23 3736.6566 1330.641 1069.5379 1752.6656 42.4735 79.999587 248 10080 0 2045.6115 -44825.797 0 -44825.797 110038.23 3736.6559 1330.6409 1069.5377 1752.6665 42.448662 79.988293 249 10080 0 2045.6103 -44825.797 0 -44825.797 110038.23 3736.656 1330.6401 1069.5349 1752.6684 42.432547 79.979931 250 10080 0 2045.6097 -44825.797 0 -44825.797 110038.23 3736.656 1330.6397 1069.5335 1752.6692 42.424704 79.976633 251 10080 0 2045.6097 -44825.797 0 -44825.797 110038.23 3736.6559 1330.6396 1069.5338 1752.6689 42.417185 79.973143 252 10080 0 2045.6098 -44825.797 0 -44825.797 110038.23 3736.6562 1330.6391 1069.5342 1752.6686 42.408495 79.968683 253 10080 0 2045.6099 -44825.797 0 -44825.797 110038.23 3736.6566 1330.6383 1069.5348 1752.6681 42.396201 79.963323 254 10080 0 2045.6097 -44825.797 0 -44825.797 110038.23 3736.6568 1330.6376 1069.5346 1752.6676 42.385368 79.959437 255 10080 0 2045.609 -44825.797 0 -44825.797 110038.23 3736.6571 1330.6371 1069.5327 1752.6679 42.374396 79.953726 256 10080 0 2045.6084 -44825.797 0 -44825.797 110038.23 3736.6576 1330.6364 1069.5311 1752.6683 42.360623 79.948677 257 10080 0 2045.6065 -44825.797 0 -44825.797 110038.23 3736.66 1330.6326 1069.527 1752.6678 42.266431 79.909574 258 10080 0 2045.6037 -44825.797 0 -44825.797 110038.23 3736.665 1330.6268 1069.5194 1752.6664 42.081828 79.826231 259 10080 0 2045.6032 -44825.797 0 -44825.797 110038.23 3736.6693 1330.6231 1069.5173 1752.6641 41.961869 79.775427 260 10080 0 2045.6026 -44825.797 0 -44825.797 110038.23 3736.6734 1330.6177 1069.5168 1752.661 41.827619 79.716456 261 10080 0 2045.6002 -44825.797 0 -44825.797 110038.23 3736.6769 1330.6122 1069.5115 1752.6617 41.655137 79.640132 262 10080 0 2045.596 -44825.797 0 -44825.797 110038.23 3736.6798 1330.6091 1069.4991 1752.6681 41.45483 79.552599 263 10080 0 2045.5938 -44825.797 0 -44825.797 110038.23 3736.6812 1330.6076 1069.4926 1752.6717 41.343274 79.501911 264 10080 0 2045.594 -44825.797 0 -44825.797 110038.23 3736.6812 1330.6075 1069.4934 1752.6717 41.342799 79.501551 265 10080 0 2045.5944 -44825.797 0 -44825.797 110038.23 3736.6807 1330.6087 1069.4937 1752.6731 41.343062 79.501186 266 10080 0 2045.5949 -44825.797 0 -44825.797 110038.23 3736.6784 1330.6117 1069.4946 1752.6776 41.342846 79.497319 267 10080 0 2045.5949 -44825.797 0 -44825.797 110038.23 3736.6736 1330.6169 1069.4941 1752.6883 41.342676 79.492974 268 10080 0 2045.5942 -44825.797 0 -44825.797 110038.23 3736.6729 1330.6168 1069.4929 1752.6902 41.341896 79.491873 269 10080 0 2045.5937 -44825.797 0 -44825.797 110038.23 3736.6727 1330.6161 1069.4924 1752.6902 41.340844 79.490723 270 10080 0 2045.5934 -44825.797 0 -44825.797 110038.23 3736.6726 1330.6156 1069.492 1752.6905 41.339785 79.490118 271 10080 0 2045.5934 -44825.797 0 -44825.797 110038.23 3736.6726 1330.6156 1069.492 1752.6905 41.339785 79.490118 Loop time of 162.128 on 2 procs for 271 steps with 10080 atoms 73.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -44820.6644959893 -44825.7973613983 -44825.7973613983 Force two-norm initial, final = 6.1284502 0.0002246922 Force max component initial, final = 0.82524996 5.9138292e-06 Final line search alpha, max atom move = 0.125 7.3922865e-07 Iterations, force evaluations = 271 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.44 | 131.75 | 139.05 | 63.7 | 81.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 21.737 | 29.205 | 36.673 | 138.2 | 18.01 Output | 0.02291 | 0.026201 | 0.029493 | 2.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.15 | | | 0.71 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 8291 ave 8293 max 8289 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: 442208 ave 442240 max 442176 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 884416 Ave neighs/atom = 87.739683 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 = 19 29 7 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 : 271 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) = 6.327 | 6.327 | 6.327 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 271 10080 0 2045.5934 -44825.797 0 -44825.797 110038.23 3736.6726 1330.6156 1069.492 1752.6905 41.339785 79.490118 272 10080 0 1541.1302 -44825.828 0 -44825.828 110056.3 3164.2737 858.68153 600.43532 1746.9346 24.00562 60.6967 273 10080 0 1092.6145 -44825.853 0 -44825.853 110072.38 2639.3531 446.57344 191.91685 1740.2015 11.775553 44.317086 274 10080 0 711.52798 -44825.873 0 -44825.873 110086.05 2171.6399 106.54215 -143.59811 1732.1042 4.2009125 30.452247 275 10080 0 409.88334 -44825.891 0 -44825.891 110096.87 1771.34 -148.63936 -393.05058 1722.0822 0.51109033 19.193716 276 10080 0 196.65694 -44825.908 0 -44825.908 110104.5 1446.143 -309.52831 -546.64383 1709.356 -0.44512105 10.589558 277 10080 0 71.004815 -44825.925 0 -44825.925 110108.99 1195.5141 -377.30883 -605.19088 1692.9363 -0.06675955 4.582572 278 10080 0 15.658479 -44825.942 0 -44825.942 110110.94 1005.1217 -370.85744 -587.28885 1671.7333 0.46433808 0.93209034 279 10080 0 1.9252394 -44825.959 0 -44825.959 110111.39 863.82745 -327.08067 -530.97107 1647.0826 0.66254485 -0.66828621 280 10080 0 -0.27390067 -44825.973 0 -44825.973 110111.43 749.92816 -279.7449 -471.00496 1620.4506 0.68009019 -1.1626314 281 10080 0 -0.51268043 -44825.985 0 -44825.985 110111.41 651.90819 -237.3486 -416.09764 1592.046 0.63352323 -1.2054821 282 10080 0 -0.47151473 -44825.996 0 -44825.996 110111.38 566.41634 -200.65385 -367.17704 1562.0711 0.56546778 -1.0762346 283 10080 0 -0.41628655 -44826.006 0 -44826.006 110111.35 491.73148 -169.13601 -323.84433 1530.7056 0.4944844 -0.89300098 284 10080 0 -0.37864313 -44826.016 0 -44826.016 110111.32 426.54659 -142.1429 -285.53962 1498.1079 0.42745832 -0.70466539 285 10080 0 -0.35644019 -44826.024 0 -44826.024 110111.29 369.74097 -119.07851 -251.73178 1464.4181 0.36686913 -0.53003417 286 10080 0 -0.34459162 -44826.032 0 -44826.032 110111.27 320.32758 -99.420511 -221.94085 1429.7599 0.31318013 -0.37523113 287 10080 0 -0.33900123 -44826.04 0 -44826.04 110111.25 277.43129 -82.71311 -195.73518 1394.2438 0.26612578 -0.24116344 288 10080 0 -0.33671675 -44826.047 0 -44826.047 110111.22 240.27402 -68.558209 -172.72596 1357.968 0.22515677 -0.1267434 289 10080 0 -0.33569234 -44826.054 0 -44826.054 110111.2 208.16282 -56.607633 -152.56226 1321.0202 0.18966445 -0.030210742 290 10080 0 -0.33456019 -44826.06 0 -44826.06 110111.18 180.47979 -46.556597 -134.92687 1283.479 0.15904816 0.050328767 291 10080 0 -0.33244923 -44826.066 0 -44826.066 110111.16 156.67362 -38.138199 -119.53277 1245.4147 0.13274955 0.11670538 292 10080 0 -0.32885914 -44826.072 0 -44826.072 110111.14 136.2523 -31.118768 -106.12011 1206.8903 0.11025773 0.17061465 293 10080 0 -0.32354998 -44826.078 0 -44826.078 110111.12 118.77692 -25.293869 -94.453706 1167.962 0.091109377 0.21360231 294 10080 0 -0.31646283 -44826.083 0 -44826.083 110111.1 103.85621 -20.484866 -84.320733 1128.6805 0.074886718 0.24706572 295 10080 0 -0.30766592 -44826.088 0 -44826.088 110111.08 91.141816 -16.53596 -75.528853 1089.0906 0.061213034 0.27226278 296 10080 0 -0.29730855 -44826.093 0 -44826.093 110111.06 80.324149 -13.311587 -67.904488 1049.2327 0.049749912 0.29032081 297 10080 0 -0.28558872 -44826.098 0 -44826.098 110111.04 71.128697 -10.694149 -61.291315 1009.1426 0.040196069 0.30224768 298 10080 0 -0.27272414 -44826.103 0 -44826.103 110111.02 63.312731 -8.5819855 -55.548918 968.85212 0.032279323 0.30893954 299 10080 0 -0.25894368 -44826.107 0 -44826.107 110111 56.662348 -6.8876024 -50.551577 928.38939 0.025762398 0.31119185 300 10080 0 -0.24447313 -44826.111 0 -44826.111 110110.99 50.989799 -5.5360716 -46.187147 887.77926 0.020431499 0.30970559 301 10080 0 -0.2295247 -44826.115 0 -44826.115 110110.97 46.131063 -4.4635951 -42.356042 847.04357 0.016101497 0.30509667 302 10080 0 -0.21429036 -44826.119 0 -44826.119 110110.95 41.94362 -3.6162074 -38.970284 806.20136 0.012604818 0.29790068 303 10080 0 -0.1989496 -44826.122 0 -44826.122 110110.93 38.304398 -2.948622 -35.952624 765.26919 0.0098056952 0.28858551 304 10080 0 -0.18365257 -44826.126 0 -44826.126 110110.92 35.107885 -2.4231504 -33.235692 724.26131 0.0075693637 0.27754753 305 10080 0 -0.16853692 -44826.129 0 -44826.129 110110.9 32.264361 -2.0087582 -30.761214 683.18993 0.0058113894 0.26513557 306 10080 0 -0.1537148 -44826.132 0 -44826.132 110110.89 29.698266 -1.6801747 -28.479236 642.06538 0.0044011164 0.25162378 307 10080 0 -0.13928148 -44826.135 0 -44826.135 110110.87 27.346657 -1.4170991 -26.347402 600.89635 0.0033486338 0.23728402 308 10080 0 -0.12531759 -44826.138 0 -44826.138 110110.86 25.157775 -1.2034803 -24.330247 559.68999 0.0023945659 0.22224426 309 10080 0 -0.11188395 -44826.14 0 -44826.14 110110.84 23.089693 -1.0268504 -22.398494 518.45218 0.0019928687 0.20684832 310 10080 0 -0.099039961 -44826.142 0 -44826.142 110110.83 21.109065 -0.8777528 -20.528432 477.18761 0.00066655341 0.19070665 311 10080 0 -0.08680881 -44826.144 0 -44826.144 110110.81 19.189882 -0.74916596 -18.701143 435.89997 0.0029407162 0.17556546 312 10080 0 -0.075252069 -44826.146 0 -44826.146 110110.8 17.312626 -0.63610087 -16.902281 394.59209 -0.0074641024 0.15563168 313 10080 0 -0.064307528 -44826.148 0 -44826.148 110110.79 15.462101 -0.53501317 -15.120011 353.26599 0.035152405 0.1546989 314 10080 0 -0.054258748 -44826.15 0 -44826.15 110110.78 13.631742 -0.44392333 -13.350595 311.92355 -0.1735522 0.062854764 315 10080 0 -0.044039087 -44826.151 0 -44826.151 110110.76 11.79513 -0.36033075 -11.566917 270.56368 1.0020825 0.4712501 316 10080 0 -0.039029194 -44826.152 0 -44826.152 110110.75 10.07432 -0.28903339 -9.902374 229.20025 -6.8183425 -2.3726248 317 10080 0 0.0093432215 -44826.153 0 -44826.153 110110.74 7.4980168 -0.16913284 -7.3008543 187.74544 55.971239 20.317073 318 10080 0 -0.03644843 -44826.154 0 -44826.154 110110.73 6.6685234 -0.15962821 -6.6182405 146.43434 -25.48651 -9.1641355 319 10080 0 -0.007905314 -44826.154 0 -44826.154 110110.72 4.5343572 -0.066911386 -4.4911618 104.98291 1.3110526 0.52192499 320 10080 0 -0.079627485 -44826.155 0 -44826.155 110110.71 3.0289641 -0.17063998 -3.0972066 63.584177 -25.035121 -9.0754296 321 10080 0 -0.020786422 -44826.155 0 -44826.155 110110.71 2.2380058 -0.10909225 -2.1912729 53.184699 6.6930169 2.4232415 322 10080 0 0.2641057 -44826.155 0 -44826.155 110110.69 0.78219873 0.27867248 -0.26855412 11.744442 -1.4243779 -0.35871124 323 10080 0 -0.13211269 -44826.155 0 -44826.155 110110.7 0.31961837 -0.12329793 -0.59265852 11.09445 1.7613714 0.6395166 324 10080 0 -2.2569684 -44826.155 0 -44826.155 110110.78 -2.1700906 -2.3379715 -2.2628429 0.74919599 -1.7043423 -2.0716295 325 10080 0 -0.1602111 -44826.155 0 -44826.155 110110.7 -0.1583247 -0.23489742 -0.087411189 -0.5566535 0.76340609 -0.31995999 326 10080 0 0.54379113 -44826.155 0 -44826.155 110110.68 0.53261753 0.48391672 0.61483914 -0.88612814 0.36879303 0.15196083 327 10080 0 -0.030379834 -44826.155 0 -44826.155 110110.7 -0.038797008 -0.079246661 0.026904165 -0.85773467 -0.22509383 -0.077516363 328 10080 0 -3.599248 -44826.155 0 -44826.155 110110.83 -3.7243631 -3.4137903 -3.6595906 -0.21057148 1.499564 0.39285447 329 10080 0 -10.060799 -44826.155 0 -44826.155 110111.06 -10.828829 -8.2015196 -11.152049 4.9942782 1.4755139 -0.18545204 330 10080 0 0.61839657 -44826.155 0 -44826.155 110110.68 -0.22341019 2.9211957 -0.8425958 7.6043264 -1.5620994 -0.87811865 331 10080 0 3.7408109 -44826.155 0 -44826.155 110110.56 3.1179662 5.6141408 2.4903256 8.2488647 0.75745394 0.42397537 332 10080 0 -7.0597964 -44826.155 0 -44826.155 110110.95 -6.0281993 -8.404248 -6.7469419 8.9007253 1.5932869 1.6024288 333 10080 0 -4.9084524 -44826.155 0 -44826.155 110110.88 -2.3007272 -9.2179811 -3.206649 9.1153253 -2.4535737 -0.25626814 334 10080 0 6.78065 -44826.155 0 -44826.155 110110.45 9.7324925 1.6952542 8.9142033 8.746603 1.7423268 0.090927831 335 10080 0 23.513863 -44826.155 0 -44826.155 110109.85 24.694395 21.673461 24.173733 3.6697173 6.3543426 -2.9959658 336 10080 0 -8.2840888 -44826.155 0 -44826.155 110110.99 -10.739543 -2.9628422 -11.149881 -6.6133649 -9.2746361 -8.1457441 337 10080 0 -27.016734 -44826.155 0 -44826.155 110111.66 -32.805952 -15.917237 -32.327013 -16.95631 -0.42620473 1.1472974 338 10080 0 3.9889594 -44826.155 0 -44826.155 110110.55 -2.2941708 15.359059 -1.09801 -22.0605 5.4303646 5.4716332 339 10080 0 11.675907 -44826.155 0 -44826.155 110110.27 6.4668476 20.725542 7.8353319 -23.276198 -2.5198389 0.64301917 340 10080 0 -9.9245512 -44826.155 0 -44826.155 110111.05 -12.198955 -7.321857 -10.252842 -22.746373 -1.416757 -3.6256146 341 10080 0 -0.12434897 -44826.155 0 -44826.155 110110.69 1.2876087 -5.4211754 3.7605198 -20.1234 7.7330595 1.7505558 342 10080 0 15.028994 -44826.155 0 -44826.155 110110.15 21.517368 -0.28661191 23.856225 -14.893765 -2.448279 2.6594627 343 10080 0 -15.113504 -44826.155 0 -44826.155 110111.23 -4.9215547 -37.105943 -3.3130126 -4.4550257 -7.4804145 -0.50125242 344 10080 0 -14.098922 -44826.155 0 -44826.155 110111.2 -4.2791616 -34.628739 -3.3888645 5.9880516 9.8630195 1.4776398 345 10080 0 8.1114148 -44826.155 0 -44826.155 110110.4 15.226694 -5.3624888 14.470039 16.438767 5.5879334 -2.3334962 346 10080 0 -0.63917475 -44826.155 0 -44826.155 110110.72 5.2627557 -11.351725 4.1714446 15.971915 -3.2763132 -2.2986823 347 10080 0 -6.390728 -44826.155 0 -44826.155 110110.92 -3.465935 -11.047402 -4.6588476 14.615928 -0.22533831 2.917392 348 10080 0 3.560992 -44826.155 0 -44826.155 110110.57 4.7946811 2.2695645 3.6187302 13.460083 0.63891162 0.76177065 349 10080 0 -1.1142593 -44826.155 0 -44826.155 110110.73 -0.71586685 -0.77719786 -1.849713 12.181537 -1.3976328 -1.6100531 350 10080 0 -2.7078556 -44826.155 0 -44826.155 110110.79 -3.2775373 -0.77056321 -4.0754662 9.5797322 3.5882633 0.81109737 351 10080 0 -0.33064253 -44826.155 0 -44826.155 110110.7 -2.1948147 3.7943432 -2.5914561 4.3883889 2.0941278 2.026751 352 10080 0 -0.087726202 -44826.155 0 -44826.155 110110.7 -1.6578544 3.4847894 -2.0901135 4.3008681 -0.38829914 0.4895754 353 10080 0 0.31574138 -44826.155 0 -44826.155 110110.68 -0.0036976119 1.2353377 -0.28441597 3.7935866 0.78985947 -0.92275189 354 10080 0 -0.024464535 -44826.155 0 -44826.155 110110.69 0.17307655 -0.14767553 -0.098794624 3.462713 -0.38196476 -0.70221938 355 10080 0 -0.09478652 -44826.155 0 -44826.155 110110.7 0.24565667 -0.54003982 0.010023594 3.1255694 0.52731558 0.63442093 356 10080 0 0.14539077 -44826.155 0 -44826.155 110110.69 0.72540835 -0.80487874 0.5156427 1.8134996 -0.9110094 1.4591376 357 10080 0 0.085004218 -44826.155 0 -44826.155 110110.69 0.73115406 -1.2071954 0.73105399 -0.76473599 0.46846726 0.20531192 358 10080 0 -0.056628496 -44826.155 0 -44826.155 110110.69 0.42227153 -1.027949 0.43579197 -1.0830007 -0.4747739 -0.42056089 359 10080 0 -0.20845488 -44826.155 0 -44826.155 110110.7 -0.41545825 0.087859959 -0.29776635 -1.722215 -0.37246202 -0.52952154 360 10080 0 0.0037042819 -44826.155 0 -44826.155 110110.69 -0.20280961 0.28246588 -0.068543428 -1.6909338 0.26932216 -0.022569538 361 10080 0 0.39697761 -44826.155 0 -44826.155 110110.68 0.3479572 0.38705019 0.45592544 -1.3740101 -0.48893642 0.65104521 362 10080 0 -0.85153745 -44826.155 0 -44826.155 110110.72 -0.45442055 -1.7758517 -0.32434006 -0.068606699 1.1185382 0.70355095 363 10080 0 -0.58294381 -44826.155 0 -44826.155 110110.71 0.16487139 -2.1226691 0.20896622 1.2437913 -0.36188241 -0.72007749 364 10080 0 1.5385484 -44826.155 0 -44826.155 110110.64 2.2551877 0.1972329 2.1632245 2.5381519 -0.024173408 -0.30964257 365 10080 0 -2.1467451 -44826.155 0 -44826.155 110110.77 -1.8291128 -2.544117 -2.0670055 3.168326 0.45851008 0.74423996 366 10080 0 -2.9311295 -44826.155 0 -44826.155 110110.8 -3.1697091 -2.0049782 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0 -44826.156 110110.7 -0.60349391 -0.40608226 -0.628917 0.19316947 0.23961547 0.12049062 851 10080 0 -0.14352975 -44826.156 0 -44826.156 110110.68 -0.02068181 -0.39817136 -0.0117361 0.16770163 -0.16590461 -0.027560652 852 10080 0 0.78220638 -44826.156 0 -44826.156 110110.65 1.0118781 0.27149063 1.0632504 0.12271521 0.27078394 0.052612194 853 10080 0 2.6608848 -44826.156 0 -44826.156 110110.58 3.7833106 0.07581795 4.1235259 -0.50103052 0.69804581 -0.4040861 854 10080 0 -0.28927474 -44826.156 0 -44826.156 110110.69 1.4079143 -4.1816506 1.9059121 -1.1405855 -0.6636002 -0.72080685 855 10080 0 -2.8360724 -44826.156 0 -44826.156 110110.78 -1.4275986 -6.1753208 -0.90529769 -1.8053574 0.90331592 1.0055098 856 10080 0 2.6859386 -44826.156 0 -44826.156 110110.58 2.4088511 3.0762035 2.5727613 -3.1182767 -1.3216548 1.0502366 857 10080 0 1.1140183 -44826.156 0 -44826.156 110110.64 -1.2058005 5.8410489 -1.2931935 -4.4110376 1.5810036 -0.095389761 858 10080 0 -1.0940472 -44826.156 0 -44826.156 110110.72 -4.2031561 5.3446259 -4.4236115 -5.0545576 0.78135868 -1.2263748 859 10080 0 1.0241929 -44826.156 0 -44826.156 110110.64 -0.79035237 4.7117266 -0.84879543 -5.036075 -3.3955396 0.2547781 860 10080 0 2.264112 -44826.156 0 -44826.156 110110.6 2.8346727 0.57071549 3.3869479 -4.7074438 -0.27323029 3.9681879 861 10080 0 -0.99073546 -44826.156 0 -44826.156 110110.71 0.39981694 -4.5610654 1.1890421 -4.2804753 0.95079805 0.89687885 862 10080 0 -0.28469771 -44826.156 0 -44826.156 110110.69 0.91713485 -3.3849815 1.6137535 -4.1412028 -0.32905645 -0.094857644 863 10080 0 1.1388754 -44826.156 0 -44826.156 110110.64 1.3144606 0.36388335 1.7382823 -3.6237131 0.90254625 0.020921875 864 10080 0 0.12945768 -44826.156 0 -44826.156 110110.67 -0.098873143 0.33425253 0.15299365 -3.3075154 -0.42849254 -0.30480907 865 10080 0 -1.3276095 -44826.156 0 -44826.156 110110.73 -1.9377218 -0.21748245 -1.8276243 -2.6730454 0.28885386 0.43463967 866 10080 0 1.2031764 -44826.156 0 -44826.156 110110.64 0.35042344 3.0029758 0.25612993 -1.3778667 -0.32808465 0.15305936 867 10080 0 -0.50103752 -44826.156 0 -44826.156 110110.7 -1.1137506 0.84578124 -1.2351432 -0.073743066 0.64944268 -0.1582553 868 10080 0 -0.65172577 -44826.156 0 -44826.156 110110.7 -0.97600809 0.13224456 -1.1114138 0.57855052 -0.16989536 -0.41079508 869 10080 0 0.24422345 -44826.156 0 -44826.156 110110.67 0.08902549 0.66301508 -0.019370232 0.73969515 0.029456262 0.019109318 870 10080 0 -0.51516168 -44826.156 0 -44826.156 110110.7 -0.44309475 -0.60499005 -0.49740024 0.70722313 -0.098906266 0.098656607 871 10080 0 1.1046907 -44826.156 0 -44826.156 110110.64 1.4144079 0.45194485 1.4477195 0.56624158 0.40768026 -0.011872952 872 10080 0 1.6625832 -44826.156 0 -44826.156 110110.62 2.1633238 0.56672348 2.2577024 0.41015686 0.34518203 -0.22336575 873 10080 0 0.26622681 -44826.156 0 -44826.156 110110.67 0.76833643 -0.82556063 0.85590463 0.32694914 -0.15445092 -0.2548657 874 10080 0 -0.37120445 -44826.156 0 -44826.156 110110.69 -0.047049074 -1.0771937 0.010629401 0.29439984 0.31275424 0.19049496 875 10080 0 -0.34624085 -44826.156 0 -44826.156 110110.69 -0.30316076 -0.41227541 -0.32328637 0.24525619 -0.100212 0.23230994 876 10080 0 0.42632495 -44826.156 0 -44826.156 110110.66 0.38276681 0.5437836 0.35242444 0.2217667 0.061176808 -0.065402987 877 10080 0 -0.96439844 -44826.156 0 -44826.156 110110.71 -1.2188899 -0.39466036 -1.2796451 0.064403166 -0.16000925 -0.85338514 878 10080 0 -2.0827837 -44826.156 0 -44826.156 110110.75 -2.9697468 -0.18897283 -3.0896313 -0.58736539 0.52115627 -0.94024627 879 10080 0 2.6226013 -44826.156 0 -44826.156 110110.58 1.5242921 4.9798861 1.3636257 -1.2502212 -0.58767227 0.49040829 880 10080 0 3.8360027 -44826.156 0 -44826.156 110110.54 2.8955492 5.7285007 2.8839582 -2.5624179 -0.22725288 2.9770238 881 10080 0 -2.1688804 -44826.156 0 -44826.156 110110.76 -2.6535337 -1.4527867 -2.4003209 -3.8345813 0.099836002 1.7201498 882 10080 0 -0.037082867 -44826.156 0 -44826.156 110110.68 -0.39702837 0.40030866 -0.11452888 -3.7981451 -0.32343343 -0.012093826 883 10080 0 0.3226992 -44826.156 0 -44826.156 110110.67 0.075067965 0.50447925 0.38855038 -3.4696192 0.98335644 0.068286537 884 10080 0 0.55846762 -44826.156 0 -44826.156 110110.66 1.2267713 -1.0076808 1.4563124 -0.8540984 0.11757456 -1.4559257 885 10080 0 -0.34873536 -44826.156 0 -44826.156 110110.69 0.32159742 -1.8355064 0.46770286 -0.22343121 -0.069516808 -0.049812345 886 10080 0 0.99125732 -44826.156 0 -44826.156 110110.64 1.1812783 0.55354713 1.2389465 -0.18356588 0.34858831 0.20937926 887 10080 0 0.26121917 -44826.156 0 -44826.156 110110.67 0.10609447 0.59907136 0.078491687 -0.15004239 -0.24331274 -0.030064657 888 10080 0 -0.62429597 -44826.156 0 -44826.156 110110.7 -0.91618292 0.0017864951 -0.95849148 -0.12352936 0.1447006 0.020833074 889 10080 0 -0.76100297 -44826.156 0 -44826.156 110110.71 -1.6512055 1.1519315 -1.7837349 0.20256371 0.99687711 -0.23624995 890 10080 0 0.44350333 -44826.156 0 -44826.156 110110.66 -0.74873245 3.0770719 -0.99782946 0.52746095 -0.6708324 -0.70073353 891 10080 0 2.4510914 -44826.156 0 -44826.156 110110.59 1.4416392 4.7755944 1.1360406 1.8041897 -0.10894826 2.3810349 892 10080 0 -5.680205 -44826.156 0 -44826.156 110110.88 -5.3188991 -6.1964605 -5.5252555 4.4419612 0.42874663 0.50012962 893 10080 0 -0.74168382 -44826.156 0 -44826.156 110110.71 0.37403018 -2.7618935 0.1628119 5.7757903 -0.43969316 -1.4184989 894 10080 0 2.7292188 -44826.156 0 -44826.156 110110.58 3.7245691 1.0053356 3.4577515 5.8276029 1.1423013 0.54820447 895 10080 0 1.8833903 -44826.156 0 -44826.156 110110.61 2.0307319 2.2765519 1.342887 5.2679507 -1.3017803 3.3767183 896 10080 0 -12.554586 -44826.156 0 -44826.156 110111.13 -15.213455 -5.8651863 -16.585116 2.6741802 0.21266475 -0.53793744 897 10080 0 -6.854909 -44826.156 0 -44826.156 110110.93 -11.404495 3.9783414 -13.138573 0.11208157 1.2824558 -3.7157714 898 10080 0 1.5029894 -44826.156 0 -44826.156 110110.63 -2.3119987 10.635623 -3.8146555 -0.19356322 -0.1871022 -1.4521797 899 10080 0 -2.5595968 -44826.156 0 -44826.156 110110.77 -4.5222243 2.1446212 -5.3011872 -0.16286744 1.0494114 1.5369108 900 10080 0 -0.6475524 -44826.156 0 -44826.156 110110.7 -1.9150422 2.4395358 -2.4671508 -0.12975401 -0.50887044 0.61098973 901 10080 0 0.28889319 -44826.156 0 -44826.156 110110.67 -0.65946411 2.5705617 -1.0444181 -0.10648111 0.45426588 0.18418269 902 10080 0 0.017844052 -44826.156 0 -44826.156 110110.68 -0.40242334 1.0584105 -0.60245503 -0.07777882 -0.70106967 -0.57472885 903 10080 0 -0.22561598 -44826.156 0 -44826.156 110110.69 -0.13543718 -0.43089483 -0.11051591 -0.053284923 -0.23803652 -0.40626192 904 10080 0 -0.22561598 -44826.156 0 -44826.156 110110.69 -0.13543718 -0.43089483 -0.11051591 -0.053284923 -0.23803652 -0.40626192 Loop time of 819.751 on 2 procs for 633 steps with 10080 atoms 65.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -44825.7973613984 -44826.1557246298 -44826.1557246298 Force two-norm initial, final = 293.88342 0.12914773 Force max component initial, final = 256.63641 0.08472641 Final line search alpha, max atom move = 5.7630348e-07 4.8828125e-08 Iterations, force evaluations = 633 4371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 542.3 | 603.95 | 665.6 | 250.9 | 73.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 143.75 | 205.09 | 266.43 | 428.3 | 25.02 Output | 0.14015 | 0.18335 | 0.22654 | 10.1 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 10.53 | | | 1.28 Nlocal: 5040 ave 5048 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 8286.5 ave 8303 max 8270 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: 441128 ave 441808 max 440448 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 882256 Ave neighs/atom = 87.525397 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:16:22