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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (102.39751 151.38123 32.241281) with tilt (0 -0.4238186 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms reading velocities ... 36432 velocities read_data CPU = 0.131 seconds Changing box ... triclinic box = (0 0 0) to (102.39751 151.38123 32.241281) with tilt (0 -0.4238186 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/SM_066295357485_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 22 33 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 29.76 | 29.76 | 29.76 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 36432 0 466.38208 -209354.7 0 -209354.7 499774.04 2215.946 620.70893 -1437.5087 1095.3388 135.05099 227.42046 1 36432 0 445.30454 -209355.57 0 -209355.57 499774.04 2205.005 587.81275 -1456.9041 1122.6999 141.91275 237.43823 2 36432 0 425.89953 -209356.26 0 -209356.26 499774.04 2188.6565 553.06784 -1464.0257 1145.4706 148.73233 248.62012 3 36432 0 411.07098 -209356.76 0 -209356.76 499774.04 2172.1216 523.73571 -1462.6443 1162.2214 156.3511 262.80281 4 36432 0 394.05391 -209357.24 0 -209357.24 499774.04 2152.4357 489.23193 -1459.506 1181.9862 160.52777 274.01081 5 36432 0 381.90876 -209357.61 0 -209357.61 499774.04 2142.6823 470.60007 -1467.5561 1193.6357 158.37582 273.25171 6 36432 0 373.79048 -209357.9 0 -209357.9 499774.04 2131.242 450.94596 -1460.8165 1203.8251 156.71499 273.16739 7 36432 0 356.61293 -209358.39 0 -209358.39 499774.04 2106.5831 408.96095 -1445.7052 1222.9354 149.46754 267.18501 8 36432 0 324.33827 -209359.14 0 -209359.14 499774.04 2064.7644 332.21463 -1423.9643 1264.165 145.09885 261.31253 9 36432 0 272.63046 -209360.09 0 -209360.09 499774.04 2001.5634 200.64451 -1384.3165 1359.7835 166.95062 273.41106 10 36432 0 245.64152 -209360.46 0 -209360.46 499774.04 1969.0123 130.11992 -1362.2077 1422.0975 196.76921 298.22992 11 36432 0 210.87544 -209361.34 0 -209361.34 499774.04 1941.4186 69.65239 -1378.4446 1458.6845 209.36003 322.576 12 36432 0 187.39066 -209362.01 0 -209362.01 499774.04 1917.851 23.387188 -1379.0662 1481.2871 219.2548 339.62377 13 36432 0 165.05398 -209362.56 0 -209362.56 499774.04 1893.0815 -18.992044 -1378.9275 1501.1232 229.45938 356.39433 14 36432 0 138.83337 -209363 0 -209363 499774.04 1863.9174 -71.886494 -1375.5308 1539.2631 239.35078 366.58892 15 36432 0 128.91004 -209363.18 0 -209363.18 499774.04 1851.0267 -96.532331 -1367.7643 1561.8086 240.64978 368.01716 16 36432 0 124.55053 -209363.45 0 -209363.45 499774.04 1845.634 -105.51622 -1366.4662 1567.7012 240.19843 367.24572 17 36432 0 119.39913 -209363.66 0 -209363.66 499774.04 1840.8298 -115.20527 -1367.4271 1576.9153 238.67402 364.87485 18 36432 0 115.64118 -209363.81 0 -209363.81 499774.04 1835.4846 -126.64917 -1361.9119 1586.427 236.87249 362.25015 19 36432 0 108.7112 -209364.04 0 -209364.04 499774.04 1826.3894 -148.84862 -1351.4072 1604.2039 232.86934 356.08132 20 36432 0 98.168731 -209364.21 0 -209364.21 499774.04 1819.0754 -183.35716 -1341.212 1630.6779 226.5368 348.09737 21 36432 0 79.885666 -209364.46 0 -209364.46 499774.04 1805.4023 -255.86879 -1309.8765 1686.2247 216.23742 330.27282 22 36432 0 71.386462 -209364.67 0 -209364.67 499774.04 1797.0882 -283.15854 -1299.7702 1707.9543 217.33302 328.1155 23 36432 0 59.363947 -209364.9 0 -209364.9 499774.04 1787.9864 -307.93386 -1301.9607 1729.8832 218.25476 327.64764 24 36432 0 54.533459 -209365.02 0 -209365.02 499774.04 1783.5146 -314.82589 -1305.0884 1734.322 218.19593 329.03113 25 36432 0 50.996524 -209365.13 0 -209365.13 499774.04 1776.2815 -323.41918 -1299.8727 1738.8011 219.53212 333.22143 26 36432 0 38.336769 -209365.26 0 -209365.26 499774.04 1766.0239 -341.30782 -1309.7057 1755.2564 218.38377 338.53352 27 36432 0 27.617875 -209365.35 0 -209365.35 499774.04 1753.672 -362.97822 -1307.8402 1774.9576 218.41024 341.99528 28 36432 0 25.667524 -209365.46 0 -209365.46 499774.04 1748.5876 -370.54275 -1301.0423 1779.1006 218.87319 342.40196 29 36432 0 20.294693 -209365.57 0 -209365.57 499774.04 1745.3995 -380.38702 -1304.1284 1788.4629 215.9098 339.62943 30 36432 0 17.16436 -209365.66 0 -209365.66 499774.04 1738.7157 -393.9727 -1293.2499 1797.0497 213.09336 336.72491 31 36432 0 7.4674587 -209365.76 0 -209365.76 499774.04 1729.3317 -422.79765 -1284.1317 1820.363 204.73215 329.25797 32 36432 0 0.94838625 -209365.81 0 -209365.81 499774.04 1723.9046 -441.3186 -1279.7408 1836.5409 200.57555 325.609 33 36432 0 -2.8348555 -209365.91 0 -209365.91 499774.04 1718.7442 -450.81248 -1276.4363 1844.4282 203.70287 329.54072 34 36432 0 -10.670307 -209366.06 0 -209366.06 499774.04 1713.724 -462.80692 -1282.928 1856.9954 207.0095 333.6897 35 36432 0 -12.754175 -209366.1 0 -209366.1 499774.04 1711.342 -466.94102 -1282.6635 1859.9655 207.43407 333.82261 36 36432 0 -14.560976 -209366.14 0 -209366.14 499774.04 1707.3965 -473.52935 -1277.5501 1864.2179 208.21921 333.77426 37 36432 0 -25.317102 -209366.22 0 -209366.22 499774.04 1698.7509 -497.85397 -1276.8483 1888.155 210.17275 332.30868 38 36432 0 -39.491875 -209366.3 0 -209366.3 499774.04 1686.1462 -534.18663 -1270.4352 1922.4548 213.83193 330.81634 39 36432 0 -47.653336 -209366.47 0 -209366.47 499774.04 1675.8359 -558.01505 -1260.7808 1939.4932 217.72316 331.45164 40 36432 0 -53.01842 -209366.6 0 -209366.6 499774.04 1671.1449 -574.08725 -1256.1129 1951.1554 221.05802 332.6823 41 36432 0 -57.313397 -209366.66 0 -209366.66 499774.04 1671.0681 -581.81534 -1261.193 1959.0768 221.714 332.86194 42 36432 0 -59.152615 -209366.71 0 -209366.71 499774.04 1668.5544 -588.91848 -1257.0937 1962.9755 222.07272 332.66742 43 36432 0 -62.874155 -209366.75 0 -209366.75 499774.04 1666.1377 -598.69675 -1256.0635 1969.6501 221.85248 331.01689 44 36432 0 -67.738736 -209366.81 0 -209366.81 499774.04 1661.9622 -613.42831 -1251.7501 1979.6102 222.30417 328.95686 45 36432 0 -75.532107 -209366.89 0 -209366.89 499774.04 1657.1664 -634.39194 -1249.3708 1995.7082 222.90556 326.22807 46 36432 0 -93.838016 -209367.03 0 -209367.03 499774.04 1647.5152 -681.50715 -1247.5221 2035.5027 223.48122 319.94914 47 36432 0 -129.892 -209367.24 0 -209367.24 499774.04 1621.8548 -780.03735 -1231.4935 2119.9449 223.89463 307.46292 48 36432 0 -150.37226 -209367.54 0 -209367.54 499774.04 1600.8077 -834.5226 -1217.4019 2163.0273 224.99893 302.20206 49 36432 0 -152.51331 -209367.64 0 -209367.64 499774.04 1597.1321 -836.85982 -1217.8122 2164.0693 225.93963 303.7952 50 36432 0 -154.2257 -209367.7 0 -209367.7 499774.04 1595.4843 -838.87114 -1219.2903 2167.1512 225.87201 305.57485 51 36432 0 -155.45709 -209367.73 0 -209367.73 499774.04 1593.1361 -840.5551 -1218.9522 2168.7789 226.60063 307.66361 52 36432 0 -157.53791 -209367.76 0 -209367.76 499774.04 1590.2478 -844.24959 -1218.612 2172.1899 227.0356 310.78026 53 36432 0 -159.63977 -209367.78 0 -209367.78 499774.04 1589.017 -848.99739 -1218.9389 2177.1431 225.94081 312.62375 54 36432 0 -164.56507 -209367.82 0 -209367.82 499774.04 1583.806 -860.37434 -1217.1269 2187.4886 225.13956 317.91082 55 36432 0 -168.10425 -209367.84 0 -209367.84 499774.04 1579.311 -868.14886 -1215.4749 2193.8369 224.75825 321.19542 56 36432 0 -174.90185 -209367.89 0 -209367.89 499774.04 1573.3306 -884.65717 -1213.379 2208.5452 220.59422 324.28073 57 36432 0 -181.45742 -209367.95 0 -209367.95 499774.04 1567.8395 -902.23565 -1209.9761 2223.3788 216.05722 326.58133 58 36432 0 -192.6254 -209368.02 0 -209368.02 499774.04 1558.6968 -930.24081 -1206.3322 2246.7703 209.98556 331.97654 59 36432 0 -203.63195 -209368.13 0 -209368.13 499774.04 1551.0089 -957.0607 -1204.844 2268.8215 203.32643 335.83519 60 36432 0 -212.12734 -209368.19 0 -209368.19 499774.04 1543.8892 -982.09417 -1198.177 2289.0847 196.98889 337.72229 61 36432 0 -222.26375 -209368.28 0 -209368.28 499774.04 1536.8035 -1007.8912 -1195.7036 2311.718 191.67671 340.13453 62 36432 0 -225.034 -209368.31 0 -209368.31 499774.04 1535.9396 -1013.506 -1197.5356 2316.7401 190.81762 340.26588 63 36432 0 -226.85586 -209368.34 0 -209368.34 499774.04 1533.9375 -1019.1641 -1195.341 2319.2704 190.63197 339.15479 64 36432 0 -229.36255 -209368.36 0 -209368.36 499774.04 1532.7887 -1025.9487 -1194.9277 2323.4975 190.55464 337.70346 65 36432 0 -232.55072 -209368.38 0 -209368.38 499774.04 1532.5568 -1034.8473 -1195.3616 2330.3394 190.70219 336.20694 66 36432 0 -236.99649 -209368.41 0 -209368.41 499774.04 1531.5431 -1048.8169 -1193.7157 2340.5782 191.18549 334.0353 67 36432 0 -243.32491 -209368.45 0 -209368.45 499774.04 1529.6647 -1067.8788 -1191.7606 2354.2911 191.38389 330.70566 68 36432 0 -249.93038 -209368.5 0 -209368.5 499774.04 1527.2643 -1087.0243 -1190.0312 2368.2496 191.1547 327.16176 69 36432 0 -254.2421 -209368.53 0 -209368.53 499774.04 1523.7758 -1099.4535 -1187.0486 2376.6354 190.67534 324.36751 70 36432 0 -262.37962 -209368.58 0 -209368.58 499774.04 1518.3641 -1121.8938 -1183.6092 2393.1695 188.75713 318.5633 71 36432 0 -265.8575 -209368.61 0 -209368.61 499774.04 1516.4003 -1131.0672 -1182.9056 2400.8703 187.96412 316.43494 72 36432 0 -267.64729 -209368.63 0 -209368.63 499774.04 1514.9501 -1135.7298 -1182.1621 2405.8265 188.04659 315.93064 73 36432 0 -270.30936 -209368.65 0 -209368.65 499774.04 1514.0534 -1141.7497 -1183.2318 2413.1015 187.83339 314.86457 74 36432 0 -277.00097 -209368.68 0 -209368.68 499774.04 1507.6184 -1156.6313 -1181.99 2426.7487 188.37239 312.5995 75 36432 0 -282.76293 -209368.71 0 -209368.71 499774.04 1501.8408 -1169.7363 -1180.3933 2438.0738 188.40674 310.46147 76 36432 0 -283.22386 -209368.72 0 -209368.72 499774.04 1501.5498 -1170.7492 -1180.4722 2438.5517 188.0875 309.94694 77 36432 0 -283.93744 -209368.73 0 -209368.73 499774.04 1500.5231 -1172.637 -1179.6985 2439.2605 188.46642 309.8409 78 36432 0 -284.67796 -209368.74 0 -209368.74 499774.04 1500.0811 -1174.7723 -1179.3426 2440.5404 188.50314 309.36663 79 36432 0 -284.94357 -209368.74 0 -209368.74 499774.04 1500.2513 -1175.5819 -1179.5001 2441.3502 188.50868 309.13069 80 36432 0 -285.49499 -209368.74 0 -209368.74 499774.04 1500.0058 -1177.1287 -1179.3621 2442.6106 189.01365 309.06852 81 36432 0 -287.99686 -209368.75 0 -209368.75 499774.04 1499.7718 -1184.4925 -1179.2698 2448.7263 189.85118 307.29341 82 36432 0 -293.89725 -209368.77 0 -209368.77 499774.04 1497.7741 -1201.6814 -1177.7845 2461.9786 192.2562 303.56882 83 36432 0 -297.51901 -209368.79 0 -209368.79 499774.04 1494.623 -1211.3986 -1175.7814 2468.0132 193.85455 301.8846 84 36432 0 -300.88022 -209368.81 0 -209368.81 499774.04 1492.6214 -1220.5087 -1174.7534 2474.2166 194.3337 299.47976 85 36432 0 -301.55549 -209368.82 0 -209368.82 499774.04 1492.7944 -1222.2504 -1175.2105 2475.9475 194.21997 299.04072 86 36432 0 -302.05986 -209368.83 0 -209368.83 499774.04 1492.4161 -1223.3383 -1175.2574 2477.0497 194.79237 299.42651 87 36432 0 -302.96275 -209368.83 0 -209368.83 499774.04 1491.7762 -1225.4049 -1175.2596 2479.2425 195.40055 299.86779 88 36432 0 -304.67958 -209368.84 0 -209368.84 499774.04 1490.3457 -1229.744 -1174.6404 2483.3845 196.38282 300.00782 89 36432 0 -306.71681 -209368.85 0 -209368.85 499774.04 1488.5065 -1234.5972 -1174.0598 2487.773 197.47472 299.95281 90 36432 0 -309.2219 -209368.86 0 -209368.86 499774.04 1486.5442 -1240.6262 -1173.5838 2493.1149 198.72399 299.63843 91 36432 0 -317.19629 -209368.88 0 -209368.88 499774.04 1479.959 -1261.1958 -1170.352 2510.7004 202.94102 297.9895 92 36432 0 -331.47064 -209368.91 0 -209368.91 499774.04 1469.3204 -1298.7437 -1164.9886 2543.6557 211.25422 297.21043 93 36432 0 -351.17592 -209368.93 0 -209368.93 499774.04 1455.7815 -1351.5851 -1157.7241 2591.6909 222.87406 296.40482 94 36432 0 -357.60257 -209368.97 0 -209368.97 499774.04 1452.8083 -1368.7039 -1156.9122 2606.7648 226.04092 295.7064 95 36432 0 -364.67661 -209369 0 -209369 499774.04 1449.979 -1388.3013 -1155.7076 2621.3678 229.39501 295.70611 96 36432 0 -374.76917 -209369.05 0 -209369.05 499774.04 1446.4142 -1417.6542 -1153.0674 2641.0487 233.29907 296.08285 97 36432 0 -378.35047 -209369.09 0 -209369.09 499774.04 1445.9442 -1428.5384 -1152.4572 2647.5452 234.09193 295.53886 98 36432 0 -378.93479 -209369.1 0 -209369.1 499774.04 1445.8694 -1430.6798 -1151.994 2648.0331 234.08134 295.5199 99 36432 0 -379.0805 -209369.11 0 -209369.11 499774.04 1446.8961 -1431.9671 -1152.1705 2647.9694 233.58112 295.48765 100 36432 0 -379.5351 -209369.12 0 -209369.12 499774.04 1449.0913 -1434.7857 -1152.9109 2647.4925 232.70737 295.60583 101 36432 0 -380.10815 -209369.12 0 -209369.12 499774.04 1450.5295 -1437.524 -1153.33 2646.5802 232.05205 296.32927 102 36432 0 -380.6753 -209369.13 0 -209369.13 499774.04 1451.9506 -1440.1223 -1153.8541 2645.7536 231.5128 297.34417 103 36432 0 -380.82077 -209369.13 0 -209369.13 499774.04 1452.1343 -1440.5843 -1154.0123 2645.7527 231.58543 297.91773 104 36432 0 -380.937 -209369.13 0 -209369.13 499774.04 1452.0573 -1440.9468 -1153.9215 2645.7893 231.72817 298.55699 105 36432 0 -381.19225 -209369.13 0 -209369.13 499774.04 1451.8926 -1441.6639 -1153.8055 2646.1291 232.05274 299.66247 106 36432 0 -381.67738 -209369.13 0 -209369.13 499774.04 1451.8197 -1442.9016 -1153.9502 2647.0385 232.60655 301.45553 107 36432 0 -382.28048 -209369.13 0 -209369.13 499774.04 1451.5557 -1444.4713 -1153.9259 2648.071 233.17803 303.34293 108 36432 0 -383.3556 -209369.14 0 -209369.14 499774.04 1451.056 -1447.358 -1153.7648 2649.8238 234.02399 306.28535 109 36432 0 -384.52787 -209369.14 0 -209369.14 499774.04 1450.5632 -1450.556 -1153.5908 2651.6049 234.71036 309.09471 110 36432 0 -386.82968 -209369.14 0 -209369.14 499774.04 1449.6106 -1457.0231 -1153.0765 2654.9105 235.64575 314.63826 111 36432 0 -391.43888 -209369.15 0 -209369.15 499774.04 1448.8075 -1470.1547 -1152.9695 2662.1204 237.39117 325.58809 112 36432 0 -395.06455 -209369.16 0 -209369.16 499774.04 1448.6766 -1480.6404 -1153.2299 2667.9799 238.58236 334.40361 113 36432 0 -398.97145 -209369.17 0 -209369.17 499774.04 1448.0743 -1492.1249 -1152.8638 2673.9761 239.76086 344.51313 114 36432 0 -402.05293 -209369.17 0 -209369.17 499774.04 1448.6318 -1501.7956 -1152.9949 2679.4134 240.5031 352.54741 115 36432 0 -404.67362 -209369.18 0 -209369.18 499774.04 1448.3517 -1510.3897 -1151.9828 2683.7854 240.84895 359.392 116 36432 0 -407.10673 -209369.18 0 -209369.18 499774.04 1448.3544 -1518.511 -1151.1637 2688.2734 241.12263 365.37656 117 36432 0 -407.74284 -209369.19 0 -209369.19 499774.04 1448.7318 -1520.5031 -1151.4572 2689.8881 241.13509 366.19712 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-1673.3318 -1142.15 2792.4413 271.17978 192.97448 262 36432 0 -454.84497 -209369.25 0 -209369.25 499774.04 1451.3304 -1673.6731 -1142.1922 2792.6273 271.23852 190.57228 263 36432 0 -454.99707 -209369.25 0 -209369.25 499774.04 1451.3711 -1674.0711 -1142.2913 2792.8849 271.3238 187.58535 264 36432 0 -455.11638 -209369.25 0 -209369.25 499774.04 1451.375 -1674.3277 -1142.3964 2793.064 271.41759 185.61849 265 36432 0 -455.14553 -209369.25 0 -209369.25 499774.04 1451.402 -1674.4206 -1142.418 2793.1298 271.44822 184.91752 266 36432 0 -455.14983 -209369.25 0 -209369.25 499774.04 1451.4325 -1674.4647 -1142.4173 2793.1569 271.45574 184.57732 267 36432 0 -455.1556 -209369.25 0 -209369.25 499774.04 1451.4415 -1674.4891 -1142.4192 2793.1651 271.46609 184.33967 268 36432 0 -455.14507 -209369.25 0 -209369.25 499774.04 1451.4823 -1674.5226 -1142.3949 2793.1839 271.46008 183.94954 269 36432 0 -455.13994 -209369.25 0 -209369.25 499774.04 1451.5178 -1674.5444 -1142.3931 2793.2139 271.44929 183.57578 270 36432 0 -455.13203 -209369.25 0 -209369.25 499774.04 1451.5714 -1674.5875 -1142.38 2793.2764 271.42467 182.79922 271 36432 0 -455.11454 -209369.25 0 -209369.25 499774.04 1451.6529 -1674.66 -1142.3364 2793.3624 271.38486 181.5716 272 36432 0 -455.11829 -209369.25 0 -209369.25 499774.04 1451.6783 -1674.6871 -1142.3461 2793.3907 271.38113 181.10201 273 36432 0 -455.12372 -209369.25 0 -209369.25 499774.04 1451.6804 -1674.7041 -1142.3474 2793.4012 271.38032 180.84312 274 36432 0 -455.12367 -209369.25 0 -209369.25 499774.04 1451.6668 -1674.7106 -1142.3272 2793.3963 271.36922 180.78812 275 36432 0 -455.14741 -209369.25 0 -209369.25 499774.04 1451.6362 -1674.7201 -1142.3583 2793.3918 271.3684 180.62708 276 36432 0 -455.15959 -209369.25 0 -209369.25 499774.04 1451.631 -1674.7245 -1142.3853 2793.3926 271.38275 180.55242 277 36432 0 -455.15889 -209369.25 0 -209369.25 499774.04 1451.6359 -1674.7346 -1142.3779 2793.3935 271.38842 180.46777 278 36432 0 -455.1715 -209369.25 0 -209369.25 499774.04 1451.646 -1674.7498 -1142.4107 2793.4007 271.40387 180.27951 279 36432 0 -455.18103 -209369.25 0 -209369.25 499774.04 1451.6446 -1674.7604 -1142.4274 2793.3992 271.41107 180.12945 280 36432 0 -455.1904 -209369.25 0 -209369.25 499774.04 1451.6367 -1674.7769 -1142.431 2793.3904 271.41002 179.91533 281 36432 0 -455.21216 -209369.25 0 -209369.25 499774.04 1451.6251 -1674.7987 -1142.4628 2793.382 271.42387 179.57055 282 36432 0 -455.22439 -209369.25 0 -209369.25 499774.04 1451.6267 -1674.8138 -1142.4861 2793.3926 271.4453 179.30154 283 36432 0 -455.24105 -209369.25 0 -209369.25 499774.04 1451.6336 -1674.839 -1142.5177 2793.4187 271.45647 178.8441 284 36432 0 -455.26101 -209369.25 0 -209369.25 499774.04 1451.63 -1674.8657 -1142.5473 2793.4373 271.45439 178.31983 285 36432 0 -455.29187 -209369.25 0 -209369.25 499774.04 1451.6217 -1674.9058 -1142.5915 2793.4513 271.47097 177.48477 286 36432 0 -455.29952 -209369.25 0 -209369.25 499774.04 1451.6243 -1674.9179 -1142.605 2793.452 271.4786 177.23355 287 36432 0 -455.29594 -209369.25 0 -209369.25 499774.04 1451.6285 -1674.9246 -1142.5917 2793.4469 271.47754 177.1177 288 36432 0 -455.29217 -209369.25 0 -209369.25 499774.04 1451.6444 -1674.933 -1142.5879 2793.4481 271.48352 176.9301 289 36432 0 -455.29209 -209369.25 0 -209369.25 499774.04 1451.6632 -1674.9374 -1142.6021 2793.4617 271.48516 176.71403 290 36432 0 -455.28931 -209369.25 0 -209369.25 499774.04 1451.6721 -1674.9398 -1142.6003 2793.4695 271.47834 176.57306 291 36432 0 -455.28601 -209369.25 0 -209369.25 499774.04 1451.6724 -1674.9414 -1142.5891 2793.4715 271.47004 176.47419 292 36432 0 -455.28913 -209369.25 0 -209369.25 499774.04 1451.6771 -1674.9452 -1142.5992 2793.4812 271.46883 176.17089 293 36432 0 -455.28963 -209369.25 0 -209369.25 499774.04 1451.6838 -1674.9532 -1142.5995 2793.4922 271.46125 175.81369 294 36432 0 -455.2869 -209369.25 0 -209369.25 499774.04 1451.6888 -1674.9578 -1142.5917 2793.4945 271.45232 175.71806 295 36432 0 -455.2897 -209369.25 0 -209369.25 499774.04 1451.6999 -1674.9589 -1142.6102 2793.4969 271.45494 175.61731 296 36432 0 -455.28935 -209369.25 0 -209369.25 499774.04 1451.7105 -1674.9621 -1142.6165 2793.4968 271.4574 175.50301 297 36432 0 -455.28633 -209369.25 0 -209369.25 499774.04 1451.7115 -1674.9654 -1142.6051 2793.494 271.45641 175.46127 298 36432 0 -455.28768 -209369.25 0 -209369.25 499774.04 1451.7127 -1674.9664 -1142.6093 2793.4942 271.45826 175.43027 299 36432 0 -455.28996 -209369.25 0 -209369.25 499774.04 1451.717 -1674.9738 -1142.6131 2793.4962 271.46066 175.27307 300 36432 0 -455.30398 -209369.25 0 -209369.25 499774.04 1451.7428 -1675.0147 -1142.64 2793.5079 271.46509 174.32354 301 36432 0 -455.41603 -209369.25 0 -209369.25 499774.04 1451.8515 -1675.1945 -1142.9051 2793.5714 271.44041 168.86145 302 36432 0 -455.47159 -209369.25 0 -209369.25 499774.04 1451.914 -1675.3117 -1143.0171 2793.601 271.42297 165.13522 303 36432 0 -455.49455 -209369.25 0 -209369.25 499774.04 1451.9481 -1675.3524 -1143.0793 2793.5971 271.44179 163.37659 304 36432 0 -455.51547 -209369.25 0 -209369.25 499774.04 1451.9724 -1675.3733 -1143.1455 2793.6024 271.4497 162.3921 305 36432 0 -455.51557 -209369.25 0 -209369.25 499774.04 1451.9835 -1675.3824 -1143.1478 2793.6127 271.44233 162.21358 306 36432 0 -455.51365 -209369.25 0 -209369.25 499774.04 1451.996 -1675.3902 -1143.1468 2793.6279 271.44122 162.16787 307 36432 0 -455.51222 -209369.25 0 -209369.25 499774.04 1452.002 -1675.3955 -1143.1432 2793.6367 271.4352 162.12618 308 36432 0 -455.51103 -209369.25 0 -209369.25 499774.04 1452.0004 -1675.3962 -1143.1373 2793.635 271.43246 162.11043 309 36432 0 -455.51035 -209369.25 0 -209369.25 499774.04 1452.0026 -1675.3988 -1143.1349 2793.6394 271.43189 162.0481 310 36432 0 -455.50632 -209369.25 0 -209369.25 499774.04 1452.0095 -1675.4058 -1143.1227 2793.6528 271.41834 161.90544 311 36432 0 -455.50031 -209369.25 0 -209369.25 499774.04 1452.0235 -1675.4169 -1143.1075 2793.6785 271.39369 161.72962 312 36432 0 -455.49686 -209369.25 0 -209369.25 499774.04 1452.037 -1675.4254 -1143.1022 2793.7001 271.37952 161.58729 313 36432 0 -455.49771 -209369.25 0 -209369.25 499774.04 1452.0367 -1675.4253 -1143.1045 2793.6983 271.38265 161.57407 314 36432 0 -455.49786 -209369.25 0 -209369.25 499774.04 1452.0361 -1675.4258 -1143.1038 2793.6965 271.38186 161.55636 315 36432 0 -455.49809 -209369.25 0 -209369.25 499774.04 1452.0363 -1675.4266 -1143.104 2793.6946 271.37814 161.52454 316 36432 0 -455.50168 -209369.25 0 -209369.25 499774.04 1452.0385 -1675.427 -1143.1165 2793.6873 271.36868 161.37344 317 36432 0 -455.5058 -209369.25 0 -209369.25 499774.04 1452.0428 -1675.4257 -1143.1345 2793.6743 271.35518 161.14162 318 36432 0 -455.51248 -209369.25 0 -209369.25 499774.04 1452.052 -1675.4214 -1143.168 2793.644 271.32064 160.61943 319 36432 0 -455.5124 -209369.25 0 -209369.25 499774.04 1452.0547 -1675.4208 -1143.1711 2793.6434 271.31693 160.57194 320 36432 0 -455.51113 -209369.25 0 -209369.25 499774.04 1452.0641 -1675.4189 -1143.1786 2793.6447 271.31146 160.46906 321 36432 0 -455.50941 -209369.25 0 -209369.25 499774.04 1452.0684 -1675.4177 -1143.179 2793.6469 271.30973 160.39891 322 36432 0 -455.50505 -209369.25 0 -209369.25 499774.04 1452.0739 -1675.4158 -1143.1733 2793.651 271.29811 160.23907 323 36432 0 -455.50318 -209369.25 0 -209369.25 499774.04 1452.0762 -1675.4151 -1143.1707 2793.6543 271.28828 160.13577 324 36432 0 -455.50504 -209369.25 0 -209369.25 499774.04 1452.077 -1675.414 -1143.1781 2793.6596 271.28785 160.08053 325 36432 0 -455.5049 -209369.25 0 -209369.25 499774.04 1452.0707 -1675.4079 -1143.1774 2793.6639 271.27601 159.97283 326 36432 0 -455.50457 -209369.25 0 -209369.25 499774.04 1452.0694 -1675.407 -1143.1762 2793.6646 271.27251 159.9326 327 36432 0 -455.50624 -209369.25 0 -209369.25 499774.04 1452.0745 -1675.4058 -1143.1874 2793.6658 271.26221 159.76095 328 36432 0 -455.50422 -209369.25 0 -209369.25 499774.04 1452.0891 -1675.4057 -1143.1961 2793.6671 271.22733 159.32113 329 36432 0 -455.49831 -209369.25 0 -209369.25 499774.04 1452.1008 -1675.4037 -1143.1921 2793.6654 271.1874 158.92697 330 36432 0 -455.49954 -209369.25 0 -209369.25 499774.04 1452.1122 -1675.392 -1143.2189 2793.6618 271.14419 158.40138 331 36432 0 -455.50181 -209369.25 0 -209369.25 499774.04 1452.1274 -1675.3823 -1143.2505 2793.6559 271.0933 157.74539 332 36432 0 -455.50059 -209369.25 0 -209369.25 499774.04 1452.1342 -1675.3834 -1143.2526 2793.6539 271.07465 157.56533 333 36432 0 -455.50142 -209369.25 0 -209369.25 499774.04 1452.1362 -1675.3826 -1143.2578 2793.6492 271.06758 157.48427 334 36432 0 -455.50119 -209369.25 0 -209369.25 499774.04 1452.1381 -1675.3832 -1143.2585 2793.6429 271.06072 157.40104 335 36432 0 -455.50053 -209369.25 0 -209369.25 499774.04 1452.1395 -1675.384 -1143.2571 2793.6406 271.05967 157.38114 336 36432 0 -455.50158 -209369.25 0 -209369.25 499774.04 1452.1419 -1675.3811 -1143.2656 2793.6373 271.05947 157.35015 337 36432 0 -455.50176 -209369.25 0 -209369.25 499774.04 1452.1441 -1675.3784 -1143.2711 2793.6341 271.05805 157.31727 338 36432 0 -455.50011 -209369.25 0 -209369.25 499774.04 1452.1455 -1675.3774 -1143.2684 2793.6312 271.0539 157.28198 339 36432 0 -455.49983 -209369.25 0 -209369.25 499774.04 1452.1461 -1675.375 -1143.2705 2793.6281 271.05005 157.24038 340 36432 0 -455.50087 -209369.25 0 -209369.25 499774.04 1452.1457 -1675.3739 -1143.2744 2793.6273 271.04967 157.22291 341 36432 0 -455.50084 -209369.25 0 -209369.25 499774.04 1452.146 -1675.3739 -1143.2746 2793.6266 271.049 157.20827 342 36432 0 -455.5012 -209369.25 0 -209369.25 499774.04 1452.1464 -1675.3713 -1143.2788 2793.6249 271.04628 157.16805 343 36432 0 -455.50158 -209369.25 0 -209369.25 499774.04 1452.1448 -1675.3606 -1143.2889 2793.617 271.03324 157.00233 344 36432 0 -455.50249 -209369.25 0 -209369.25 499774.04 1452.1411 -1675.2968 -1143.3517 2793.5682 270.94687 155.91241 345 36432 0 -455.50273 -209369.25 0 -209369.25 499774.04 1452.1478 -1675.2695 -1143.3865 2793.5496 270.90259 155.35389 346 36432 0 -455.50216 -209369.25 0 -209369.25 499774.04 1452.1544 -1675.2587 -1143.4022 2793.5435 270.8778 155.05678 347 36432 0 -455.50002 -209369.25 0 -209369.25 499774.04 1452.1588 -1675.2624 -1143.3965 2793.543 270.86733 154.96406 348 36432 0 -455.49735 -209369.25 0 -209369.25 499774.04 1452.1761 -1675.2758 -1143.3923 2793.546 270.85113 154.82463 349 36432 0 -455.49528 -209369.25 0 -209369.25 499774.04 1452.1914 -1675.286 -1143.3912 2793.5485 270.83246 154.67776 350 36432 0 -455.49438 -209369.25 0 -209369.25 499774.04 1452.199 -1675.2901 -1143.3921 2793.5495 270.81606 154.56458 351 36432 0 -455.49414 -209369.25 0 -209369.25 499774.04 1452.2042 -1675.2932 -1143.3934 2793.552 270.8065 154.50147 352 36432 0 -455.49436 -209369.25 0 -209369.25 499774.04 1452.2038 -1675.293 -1143.3939 2793.5562 270.8017 154.4735 353 36432 0 -455.49481 -209369.25 0 -209369.25 499774.04 1452.2016 -1675.2928 -1143.3932 2793.5652 270.7891 154.40919 354 36432 0 -455.4947 -209369.25 0 -209369.25 499774.04 1452.2012 -1675.294 -1143.3912 2793.5668 270.78285 154.37927 355 36432 0 -455.49483 -209369.25 0 -209369.25 499774.04 1452.2016 -1675.2971 -1143.3891 2793.562 270.77465 154.32523 356 36432 0 -455.49484 -209369.25 0 -209369.25 499774.04 1452.2041 -1675.2978 -1143.3908 2793.5613 270.76957 154.29057 357 36432 0 -455.49341 -209369.25 0 -209369.25 499774.04 1452.2093 -1675.297 -1143.3925 2793.5653 270.76564 154.26818 358 36432 0 -455.49293 -209369.25 0 -209369.25 499774.04 1452.2109 -1675.2969 -1143.3927 2793.5663 270.76394 154.25326 359 36432 0 -455.49313 -209369.25 0 -209369.25 499774.04 1452.2108 -1675.2973 -1143.393 2793.5649 270.76194 154.23424 360 36432 0 -455.49322 -209369.25 0 -209369.25 499774.04 1452.2115 -1675.2975 -1143.3937 2793.5624 270.7561 154.19341 361 36432 0 -455.49254 -209369.25 0 -209369.25 499774.04 1452.2163 -1675.2955 -1143.3984 2793.5584 270.73916 154.07895 362 36432 0 -455.49166 -209369.25 0 -209369.25 499774.04 1452.2229 -1675.2925 -1143.4054 2793.5531 270.71454 153.90267 363 36432 0 -455.49118 -209369.25 0 -209369.25 499774.04 1452.2271 -1675.2905 -1143.4102 2793.5501 270.69694 153.76176 364 36432 0 -455.49072 -209369.25 0 -209369.25 499774.04 1452.2294 -1675.2898 -1143.4117 2793.5505 270.6903 153.70688 365 36432 0 -455.48996 -209369.25 0 -209369.25 499774.04 1452.2326 -1675.2881 -1143.4144 2793.5533 270.68215 153.64684 366 36432 0 -455.48892 -209369.25 0 -209369.25 499774.04 1452.2354 -1675.2814 -1143.4208 2793.5559 270.66289 153.49148 367 36432 0 -455.48741 -209369.25 0 -209369.25 499774.04 1452.236 -1675.2718 -1143.4264 2793.5548 270.62879 153.22172 368 36432 0 -455.48714 -209369.25 0 -209369.25 499774.04 1452.2345 -1675.2593 -1143.4366 2793.5493 270.57724 152.81421 369 36432 0 -455.4891 -209369.25 0 -209369.25 499774.04 1452.2362 -1675.243 -1143.4605 2793.5428 270.51956 152.34103 370 36432 0 -455.4877 -209369.25 0 -209369.25 499774.04 1452.2422 -1675.2328 -1143.4725 2793.5377 270.47556 152.01685 371 36432 0 -455.48593 -209369.25 0 -209369.25 499774.04 1452.2497 -1675.2285 -1143.479 2793.533 270.44522 151.80063 372 36432 0 -455.48352 -209369.25 0 -209369.25 499774.04 1452.2646 -1675.2263 -1143.4888 2793.5256 270.40531 151.50402 373 36432 0 -455.48315 -209369.25 0 -209369.25 499774.04 1452.2749 -1675.2258 -1143.4985 2793.5196 270.38226 151.32516 374 36432 0 -455.48427 -209369.25 0 -209369.25 499774.04 1452.2752 -1675.2264 -1143.5016 2793.5143 270.37976 151.30538 375 36432 0 -455.48396 -209369.25 0 -209369.25 499774.04 1452.2759 -1675.2278 -1143.4999 2793.5107 270.37765 151.29021 376 36432 0 -455.48354 -209369.25 0 -209369.25 499774.04 1452.277 -1675.2279 -1143.4997 2793.5118 270.37711 151.28561 377 36432 0 -455.48325 -209369.25 0 -209369.25 499774.04 1452.2787 -1675.2275 -1143.5009 2793.5134 270.37562 151.27737 378 36432 0 -455.48296 -209369.25 0 -209369.25 499774.04 1452.2798 -1675.2276 -1143.5011 2793.5142 270.37415 151.26883 379 36432 0 -455.48322 -209369.25 0 -209369.25 499774.04 1452.2795 -1675.2279 -1143.5012 2793.5124 270.37056 151.24836 380 36432 0 -455.48354 -209369.25 0 -209369.25 499774.04 1452.2798 -1675.2279 -1143.5024 2793.5094 270.36085 151.1972 381 36432 0 -455.48303 -209369.25 0 -209369.25 499774.04 1452.283 -1675.2273 -1143.5048 2793.5093 270.34927 151.13922 382 36432 0 -455.48236 -209369.25 0 -209369.25 499774.04 1452.2874 -1675.2265 -1143.508 2793.5107 270.33878 151.07824 383 36432 0 -455.4817 -209369.25 0 -209369.25 499774.04 1452.2929 -1675.2239 -1143.5141 2793.5108 270.31723 150.95669 384 36432 0 -455.481 -209369.25 0 -209369.25 499774.04 1452.2974 -1675.2222 -1143.5182 2793.51 270.29921 150.85812 385 36432 0 -455.47996 -209369.25 0 -209369.25 499774.04 1452.3015 -1675.2213 -1143.5201 2793.5068 270.28043 150.76105 386 36432 0 -455.48011 -209369.25 0 -209369.25 499774.04 1452.3009 -1675.2206 -1143.5207 2793.5034 270.27472 150.72847 387 36432 0 -455.48011 -209369.25 0 -209369.25 499774.04 1452.3009 -1675.2206 -1143.5207 2793.5034 270.27472 150.72847 Loop time of 221.961 on 2 procs for 387 steps with 36432 atoms 99.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -209354.69786206 -209369.248226367 -209369.248226367 Force two-norm initial, final = 3.3856403 0.001364817 Force max component initial, final = 0.17688135 6.3393931e-05 Final line search alpha, max atom move = 0.00390625 2.4763254e-07 Iterations, force evaluations = 387 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.85 | 220.08 | 220.32 | 1.6 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1608 | 1.3962 | 1.6317 | 19.9 | 0.63 Output | 0.071372 | 0.075757 | 0.080142 | 1.6 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4056 | | | 0.18 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 24261 ave 24262 max 24260 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 2.23201e+06 ave 2.23218e+06 max 2.23183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 4464012 Ave neighs/atom = 122.52997 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 387 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) = 29.76 | 29.76 | 29.76 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 387 36432 0 -455.48011 -209369.25 0 -209369.25 499774.04 1452.3009 -1675.2206 -1143.5207 2793.5034 270.27472 150.72847 388 36432 0 -262.16932 -209369.4 0 -209369.4 499737.9 1318.7405 -1231.5118 -873.73665 2753.6684 -202.62301 -100.01211 389 36432 0 -140.75844 -209369.53 0 -209369.53 499715.19 1157.5893 -903.42243 -676.44223 2704.9735 69.008054 32.50686 390 36432 0 -79.089317 -209369.62 0 -209369.62 499703.63 996.24197 -680.50721 -553.00272 2649.4591 -53.773618 -28.422088 391 36432 0 -43.769934 -209369.71 0 -209369.71 499697 845.49483 -515.65451 -461.15012 2587.9675 46.463271 22.344092 392 36432 0 -23.84611 -209369.78 0 -209369.78 499693.22 713.92383 -391.91668 -393.54548 2522.2636 -39.979408 -20.786575 393 36432 0 -12.808813 -209369.85 0 -209369.85 499691.1 598.76511 -298.05774 -339.13381 2452.3382 38.184035 18.789154 394 36432 0 -6.8389425 -209369.91 0 -209369.91 499689.92 502.64418 -226.29734 -296.86366 2379.4812 -36.942986 -18.79666 395 36432 0 -3.6885145 -209369.96 0 -209369.96 499689.26 420.73547 -171.22852 -260.5725 2303.5684 39.338932 19.791805 396 36432 0 -2.0931072 -209370.02 0 -209370.02 499688.89 354.42298 -128.90612 -231.79618 2225.6892 -43.332751 -21.719639 397 36432 0 -1.3053874 -209370.07 0 -209370.07 499688.66 298.16112 -96.454599 -205.62268 2145.512 51.93051 26.419019 398 36432 0 -0.9508344 -209370.11 0 -209370.11 499688.51 254.15344 -71.606872 -185.39907 2064.1736 -64.009283 -31.98988 399 36432 0 -0.7781814 -209370.16 0 -209370.16 499688.39 215.56688 -52.587757 -165.31367 1981.0005 76.915585 39.216691 400 36432 0 -0.72913704 -209370.2 0 -209370.2 499688.29 186.90513 -38.112514 -150.98003 1897.3662 -84.573327 -42.32585 401 36432 0 -0.69449127 -209370.24 0 -209370.24 499688.19 160.27871 -27.252558 -135.10962 1812.1472 84.896542 43.380622 402 36432 0 -0.70546569 -209370.28 0 -209370.28 499688.09 141.91112 -19.291439 -124.73607 1726.8419 -83.280581 -41.693578 403 36432 0 -0.68474213 -209370.32 0 -209370.32 499687.99 123.76382 -13.600173 -112.21788 1640.2112 85.5569 43.794849 404 36432 0 -0.69219295 -209370.35 0 -209370.35 499687.89 112.23847 -9.5985127 -104.71653 1553.7553 -88.91364 -44.611311 405 36432 0 -0.65950503 -209370.38 0 -209370.38 499687.78 99.223687 -6.8227639 -94.379439 1466.1865 88.398256 45.284511 406 36432 0 -0.6572403 -209370.41 0 -209370.41 499687.67 91.706509 -4.9544175 -88.723813 1378.9903 -86.355999 -43.409191 407 36432 0 -0.61415246 -209370.44 0 -209370.44 499687.56 81.800387 -3.7253439 -79.917501 1290.8415 87.417928 44.816184 408 36432 0 -0.60482128 -209370.47 0 -209370.47 499687.45 76.561995 -2.9379708 -75.438488 1203.178 -87.680693 -44.191073 409 36432 0 -0.55589913 -209370.49 0 -209370.49 499687.33 68.291293 -2.420276 -67.538714 1114.6801 83.527634 42.856012 410 36432 0 -0.54113722 -209370.52 0 -209370.52 499687.21 64.077078 -2.0864002 -63.614089 1026.7189 -82.603678 -41.725468 411 36432 0 -0.48718159 -209370.54 0 -209370.54 499687.08 56.619232 -1.8361781 -56.244599 938.02333 82.593127 42.388168 412 36432 0 -0.4686377 -209370.56 0 -209370.56 499686.96 52.773921 -1.6449281 -52.534906 849.88019 -75.610117 -38.278855 413 36432 0 -0.4117256 -209370.57 0 -209370.57 499686.83 45.725009 -1.4529493 -45.507237 761.09008 74.838061 38.438339 414 36432 0 -0.38819874 -209370.59 0 -209370.59 499686.7 41.8893 -1.275335 -41.778561 672.82296 -73.04795 -37.083917 415 36432 0 -0.33021313 -209370.6 0 -209370.6 499686.57 35.04711 -1.0794453 -34.958304 583.9819 60.698521 31.213332 416 36432 0 -0.30020528 -209370.62 0 -209370.62 499686.43 31.001451 -0.88797509 -31.014092 495.60381 -68.867936 -35.059828 417 36432 0 -0.24155764 -209370.63 0 -209370.63 499686.29 24.3281 -0.68840648 -24.364367 406.72946 45.991139 23.674414 418 36432 0 -0.20511179 -209370.63 0 -209370.63 499686.16 20.031698 -0.50248104 -20.144552 318.2402 -62.504038 -31.910813 419 36432 0 -0.14879723 -209370.64 0 -209370.64 499686.01 13.679082 -0.31969089 -13.805783 229.35408 20.604212 10.641016 420 36432 0 -0.09392879 -209370.64 0 -209370.64 499685.87 9.3999436 -0.17374241 -9.5079876 140.7814 -84.350416 -43.224416 421 36432 0 -0.039138085 -209370.64 0 -209370.64 499685.72 3.9585219 -0.028747356 -4.0471888 51.969737 -83.226614 -42.693769 422 36432 0 -0.029833818 -209370.65 0 -209370.65 499685.72 2.9772639 -0.042645655 -3.0241197 50.80424 3.9287429 2.04184 423 36432 0 -0.016499799 -209370.65 0 -209370.65 499685.65 0.5482712 -0.19453827 -0.40323232 6.3164588 10.476284 5.20895 424 36432 0 -0.014056571 -209370.65 0 -209370.65 499685.64 0.57440778 -0.17399704 -0.44258045 5.2065865 -0.39657897 -0.29729851 425 36432 0 0.10022317 -209370.65 0 -209370.65 499685.61 -0.81693526 0.70327279 0.41433198 -0.18633112 -0.66011676 1.396263 426 36432 0 0.10022317 -209370.65 0 -209370.65 499685.61 -0.81693526 0.70327279 0.41433198 -0.18633112 -0.66011676 1.396263 Loop time of 9.51301 on 2 procs for 39 steps with 36432 atoms 98.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -209369.248226366 -209370.6454771 -209370.6454771 Force two-norm initial, final = 1063.9327 1.750653 Force max component initial, final = 589.42685 1.3837783 Final line search alpha, max atom move = 2.3325673e-09 3.227756e-09 Iterations, force evaluations = 39 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2428 | 9.2736 | 9.3045 | 1.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034345 | 0.065117 | 0.095888 | 12.1 | 0.68 Output | 0.006549 | 0.0069306 | 0.0073122 | 0.5 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1673 | | | 1.76 Nlocal: 18216 ave 18252 max 18180 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 24229.5 ave 24242 max 24217 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 2.23216e+06 ave 2.24515e+06 max 2.21916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 4464312 Ave neighs/atom = 122.53821 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:52