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_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (83.783371 125.05408 26.866594) with tilt (0 -0.43164877 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20520 atoms reading velocities ... 20520 velocities read_data CPU = 0.295 seconds Changing box ... triclinic box = (0 0 0) to (83.783371 125.05408 26.866594) with tilt (0 -0.43164877 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_306597220004_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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 20 29 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) = 18.11 | 18.11 | 18.11 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 20520 0 908.21675 -117889.6 0 -117889.6 281493.47 3234.1155 1227.5412 -1737.0065 1141.0583 172.13755 309.38587 1 20520 0 878.76729 -117890.2 0 -117890.2 281493.47 3218.1029 1195.1764 -1776.9774 1159.4935 175.03989 313.17927 2 20520 0 861.42679 -117890.7 0 -117890.7 281493.47 3191.2122 1153.7823 -1760.7142 1172.7143 179.8433 318.16381 3 20520 0 833.6376 -117891.12 0 -117891.12 281493.47 3175.339 1113.9602 -1788.3864 1197.3365 185.06844 324.02339 4 20520 0 812.23021 -117891.45 0 -117891.45 281493.47 3149.6957 1061.7084 -1774.7134 1220.4528 185.14206 322.9417 5 20520 0 767.43552 -117892.02 0 -117892.02 281493.47 3113.1596 951.5272 -1762.3803 1292.9484 181.85039 318.19183 6 20520 0 724.88737 -117892.48 0 -117892.48 281493.47 3068.6332 832.31195 -1726.2831 1372.0377 173.29868 308.67474 7 20520 0 680.85818 -117893.09 0 -117893.09 281493.47 3026.0817 730.14422 -1713.6514 1434.214 175.64145 313.53502 8 20520 0 644.15216 -117893.71 0 -117893.71 281493.47 2993.3917 640.4273 -1701.3625 1504.5532 188.99386 333.47306 9 20520 0 639.91927 -117893.99 0 -117893.99 281493.47 2983.7538 626.93093 -1690.927 1511.1531 196.12639 343.25785 10 20520 0 629.84009 -117894.19 0 -117894.19 281493.47 2965.1817 595.80174 -1671.4631 1527.8228 206.22782 357.49747 11 20520 0 614.37368 -117894.4 0 -117894.4 281493.47 2954.3795 569.30249 -1680.561 1550.1706 212.48651 367.94079 12 20520 0 604.93336 -117894.64 0 -117894.64 281493.47 2942.091 534.05337 -1661.3443 1584.5584 220.28895 380.93915 13 20520 0 596.97772 -117894.79 0 -117894.79 281493.47 2929.3651 499.85441 -1638.2863 1615.8315 225.35675 387.9557 14 20520 0 579.13768 -117895.02 0 -117895.02 281493.47 2915.3257 458.10722 -1636.0199 1655.5235 229.18638 390.94232 15 20520 0 571.12187 -117895.17 0 -117895.17 281493.47 2903.7521 414.94309 -1605.3296 1694.1028 229.12107 387.09145 16 20520 0 564.86965 -117895.38 0 -117895.38 281493.47 2893.6289 384.02246 -1583.0424 1716.4885 229.45068 385.42791 17 20520 0 552.87569 -117895.5 0 -117895.5 281493.47 2890.4501 362.64822 -1594.4713 1738.4833 230.48404 385.81361 18 20520 0 541.87064 -117895.61 0 -117895.61 281493.47 2881.1051 322.99506 -1578.4883 1773.7402 228.7613 380.21946 19 20520 0 528.83016 -117895.84 0 -117895.84 281493.47 2866.0637 265.65634 -1545.2296 1825.465 227.25104 372.92664 20 20520 0 515.77685 -117896.01 0 -117896.01 281493.47 2856.7336 230.23944 -1539.6425 1860.0848 225.54907 369.62363 21 20520 0 507.44881 -117896.12 0 -117896.12 281493.47 2845.5404 196.73148 -1519.9254 1892.6107 223.20064 368.82232 22 20520 0 491.38712 -117896.25 0 -117896.25 281493.47 2829.9046 137.10017 -1492.8434 1954.3601 217.43168 365.83646 23 20520 0 473.37814 -117896.42 0 -117896.42 281493.47 2816.8301 74.750282 -1471.446 2018.8061 210.61162 363.25846 24 20520 0 456.80177 -117896.58 0 -117896.58 281493.47 2799.1216 4.2810885 -1432.9974 2087.0298 203.19476 358.97316 25 20520 0 445.65828 -117896.73 0 -117896.73 281493.47 2789.916 -29.050747 -1423.8904 2116.2117 200.56663 357.20233 26 20520 0 436.40398 -117896.83 0 -117896.83 281493.47 2785.9311 -50.739693 -1425.9795 2136.2929 200.29565 357.2667 27 20520 0 437.13285 -117896.87 0 -117896.87 281493.47 2785.8547 -53.409772 -1421.0464 2136.5139 201.6844 357.92438 28 20520 0 436.60477 -117896.89 0 -117896.89 281493.47 2786.2 -56.629338 -1419.7563 2137.1449 203.42223 359.13629 29 20520 0 434.50202 -117896.91 0 -117896.91 281493.47 2786.2513 -60.648134 -1422.0971 2139.4073 204.89425 360.70637 30 20520 0 432.54158 -117896.93 0 -117896.93 281493.47 2786.2878 -65.845889 -1422.8172 2140.8434 207.07112 363.10162 31 20520 0 427.97165 -117896.99 0 -117896.99 281493.47 2786.0199 -82.681799 -1419.4232 2145.9612 214.00232 371.07792 32 20520 0 418.19945 -117897.08 0 -117897.08 281493.47 2786.0085 -114.37942 -1417.0307 2159.121 224.7647 383.91007 33 20520 0 410.06168 -117897.14 0 -117897.14 281493.47 2785.5222 -143.68049 -1411.6567 2172.1252 233.7636 395.16991 34 20520 0 407.7663 -117897.21 0 -117897.21 281493.47 2783.3814 -150.83991 -1409.2426 2174.9713 234.76504 397.25369 35 20520 0 406.18153 -117897.25 0 -117897.25 281493.47 2781.7485 -153.57861 -1409.6253 2177.703 233.08831 397.18735 36 20520 0 405.13005 -117897.27 0 -117897.27 281493.47 2779.9808 -156.21496 -1408.3757 2180.9069 230.54811 396.53425 37 20520 0 403.68736 -117897.3 0 -117897.3 281493.47 2777.4134 -160.24553 -1406.1058 2186.4649 225.51003 394.89813 38 20520 0 402.60335 -117897.3 0 -117897.3 281493.47 2775.1739 -164.26825 -1403.0956 2190.7833 221.66665 393.38615 39 20520 0 400.05059 -117897.32 0 -117897.32 281493.47 2771.4594 -172.48241 -1398.8252 2199.7145 214.70721 390.50313 40 20520 0 397.91181 -117897.33 0 -117897.33 281493.47 2770.2776 -177.07756 -1399.4646 2204.794 212.4338 389.42707 41 20520 0 396.01815 -117897.34 0 -117897.34 281493.47 2769.0869 -182.19316 -1398.8393 2210.0827 210.45224 388.21815 42 20520 0 395.30391 -117897.35 0 -117897.35 281493.47 2768.0885 -186.03305 -1396.1437 2212.9021 209.57697 387.23622 43 20520 0 393.16467 -117897.36 0 -117897.36 281493.47 2766.9884 -194.20445 -1393.2899 2219.3536 208.81958 385.11342 44 20520 0 385.71035 -117897.39 0 -117897.39 281493.47 2763.7045 -219.50577 -1387.0676 2240.7716 206.81221 379.05897 45 20520 0 378.42568 -117897.43 0 -117897.43 281493.47 2759.0257 -243.62071 -1380.128 2260.9353 205.43127 374.58569 46 20520 0 375.15716 -117897.46 0 -117897.46 281493.47 2756.6465 -252.61613 -1378.5589 2268.5338 205.95907 373.95057 47 20520 0 371.56857 -117897.48 0 -117897.48 281493.47 2753.4482 -263.69725 -1375.0452 2278.9451 208.03909 373.59872 48 20520 0 369.40006 -117897.51 0 -117897.51 281493.47 2750.6008 -272.45195 -1369.9486 2286.3484 210.13351 373.31281 49 20520 0 368.08254 -117897.52 0 -117897.52 281493.47 2749.643 -276.59684 -1368.7985 2289.2657 211.314 372.75496 50 20520 0 366.20632 -117897.53 0 -117897.53 281493.47 2748.7141 -281.85105 -1368.2441 2292.8267 213.32761 371.79378 51 20520 0 364.76719 -117897.54 0 -117897.54 281493.47 2747.8353 -286.04744 -1367.4863 2295.3291 215.41231 371.17077 52 20520 0 363.67566 -117897.54 0 -117897.54 281493.47 2747.2657 -289.05518 -1367.1835 2296.9491 217.23102 371.06028 53 20520 0 362.13497 -117897.55 0 -117897.55 281493.47 2746.807 -292.99546 -1367.4066 2299.0886 220.13693 371.12727 54 20520 0 361.05416 -117897.56 0 -117897.56 281493.47 2746.5015 -296.32631 -1367.0127 2300.6034 222.63541 371.01337 55 20520 0 360.4574 -117897.57 0 -117897.57 281493.47 2746.2946 -299.07476 -1365.8477 2301.6843 224.41924 370.73797 56 20520 0 359.79462 -117897.57 0 -117897.57 281493.47 2746.1672 -301.36723 -1365.4161 2302.7806 225.96146 370.57058 57 20520 0 359.25762 -117897.57 0 -117897.57 281493.47 2746.024 -302.19985 -1366.0513 2303.3622 226.5398 370.60712 58 20520 0 358.7738 -117897.58 0 -117897.58 281493.47 2745.7683 -303.03592 -1366.411 2303.9783 227.01643 370.52194 59 20520 0 358.59885 -117897.58 0 -117897.58 281493.47 2745.357 -304.40595 -1365.1545 2304.7012 227.78488 369.99044 60 20520 0 357.03669 -117897.59 0 -117897.59 281493.47 2744.7643 -308.42076 -1365.2335 2307.526 230.03079 368.87884 61 20520 0 354.93691 -117897.59 0 -117897.59 281493.47 2743.1018 -315.6068 -1362.6842 2311.8476 233.32413 366.52233 62 20520 0 349.61293 -117897.6 0 -117897.6 281493.47 2739.7984 -331.64799 -1359.3116 2322.248 241.07464 361.49415 63 20520 0 344.37217 -117897.62 0 -117897.62 281493.47 2737.2224 -344.76042 -1359.3454 2331.0123 247.46765 357.59648 64 20520 0 343.91107 -117897.63 0 -117897.63 281493.47 2737.1985 -345.64053 -1359.8248 2331.2499 248.08317 356.88322 65 20520 0 343.73263 -117897.64 0 -117897.64 281493.47 2736.7205 -346.77177 -1358.7508 2331.1296 248.74837 356.52594 66 20520 0 342.81386 -117897.64 0 -117897.64 281493.47 2736.5446 -348.37988 -1359.7231 2331.9138 249.49207 356.04938 67 20520 0 342.05708 -117897.65 0 -117897.65 281493.47 2736.5164 -349.65901 -1360.6861 2332.832 250.1936 355.41798 68 20520 0 342.11188 -117897.65 0 -117897.65 281493.47 2736.2764 -350.2115 -1359.7293 2333.0002 250.76681 354.98465 69 20520 0 341.59996 -117897.65 0 -117897.65 281493.47 2735.6669 -351.93714 -1358.9299 2334.2991 252.73383 353.7227 70 20520 0 340.44968 -117897.65 0 -117897.65 281493.47 2735.2098 -353.7566 -1360.1041 2336.2266 254.41947 352.60674 71 20520 0 340.06467 -117897.65 0 -117897.65 281493.47 2734.58 -355.02847 -1359.3576 2337.2787 255.58617 351.72866 72 20520 0 339.93406 -117897.65 0 -117897.65 281493.47 2734.1824 -355.74705 -1358.6332 2337.7946 256.26429 351.10247 73 20520 0 339.1982 -117897.66 0 -117897.66 281493.47 2733.6073 -357.37798 -1358.6347 2339.2335 257.33347 349.84869 74 20520 0 338.40197 -117897.66 0 -117897.66 281493.47 2732.8227 -359.36857 -1358.2482 2340.9286 258.583 348.35037 75 20520 0 338.12882 -117897.66 0 -117897.66 281493.47 2732.2848 -360.40317 -1357.4952 2341.658 259.17231 347.65162 76 20520 0 337.92863 -117897.66 0 -117897.66 281493.47 2732.1545 -360.96654 -1357.4021 2342.0659 259.45292 347.28578 77 20520 0 337.56096 -117897.66 0 -117897.66 281493.47 2732.1159 -361.67539 -1357.7576 2342.5216 259.77881 346.82652 78 20520 0 337.29775 -117897.66 0 -117897.66 281493.47 2731.9173 -362.65706 -1357.367 2342.7492 260.12587 346.2072 79 20520 0 336.68024 -117897.66 0 -117897.66 281493.47 2731.7055 -364.0406 -1357.6242 2343.4955 260.57875 345.40165 80 20520 0 336.24412 -117897.66 0 -117897.66 281493.47 2731.5576 -364.71603 -1358.1093 2344.1301 260.82897 345.01596 81 20520 0 336.11313 -117897.66 0 -117897.66 281493.47 2731.1828 -365.38722 -1357.4562 2344.4598 261.39576 344.4289 82 20520 0 335.69433 -117897.67 0 -117897.67 281493.47 2730.6995 -366.54961 -1357.0669 2345.2021 262.39931 343.39812 83 20520 0 335.14462 -117897.67 0 -117897.67 281493.47 2730.5041 -367.4801 -1357.5902 2345.9553 263.03325 342.71631 84 20520 0 334.89296 -117897.67 0 -117897.67 281493.47 2730.2026 -368.22366 -1357.3 2346.2557 263.60985 342.16947 85 20520 0 334.23994 -117897.67 0 -117897.67 281493.47 2729.7788 -369.58871 -1357.4703 2346.8714 264.90401 340.98383 86 20520 0 333.56894 -117897.67 0 -117897.67 281493.47 2729.5239 -370.88669 -1357.9304 2347.6267 266.27386 339.6745 87 20520 0 333.21617 -117897.67 0 -117897.67 281493.47 2729.027 -372.48229 -1356.8962 2348.2487 268.14406 337.9139 88 20520 0 332.22853 -117897.67 0 -117897.67 281493.47 2728.3183 -375.14542 -1356.4873 2349.5563 271.01738 335.22418 89 20520 0 330.25438 -117897.68 0 -117897.68 281493.47 2727.4057 -378.82849 -1357.8141 2351.6869 274.46683 331.97877 90 20520 0 329.58313 -117897.68 0 -117897.68 281493.47 2726.7711 -380.49436 -1357.5273 2352.5002 275.87634 330.509 91 20520 0 329.21319 -117897.68 0 -117897.68 281493.47 2726.4963 -381.3182 -1357.5385 2353.0127 276.56628 329.70655 92 20520 0 329.10377 -117897.68 0 -117897.68 281493.47 2726.4884 -381.43587 -1357.7412 2353.1675 276.66999 329.54742 93 20520 0 329.14258 -117897.68 0 -117897.68 281493.47 2726.4334 -381.46868 -1357.537 2353.1759 276.72433 329.41669 94 20520 0 329.1337 -117897.68 0 -117897.68 281493.47 2726.3978 -381.5312 -1357.4655 2353.2389 276.76914 329.27039 95 20520 0 329.04436 -117897.68 0 -117897.68 281493.47 2726.3604 -381.66199 -1357.5653 2353.3703 276.81266 329.11452 96 20520 0 328.95132 -117897.68 0 -117897.68 281493.47 2726.267 -381.86016 -1357.5529 2353.5164 276.90351 328.86807 97 20520 0 328.60288 -117897.68 0 -117897.68 281493.47 2725.8473 -382.76893 -1357.2698 2354.165 277.4219 327.55222 98 20520 0 327.08225 -117897.68 0 -117897.68 281493.47 2724.3652 -386.32693 -1356.7915 2356.8982 279.55199 322.30786 99 20520 0 325.48276 -117897.68 0 -117897.68 281493.47 2722.9791 -389.92348 -1356.6073 2359.5952 281.8338 316.95034 100 20520 0 325.23706 -117897.69 0 -117897.69 281493.47 2722.8141 -390.49268 -1356.6103 2359.6982 282.44766 316.15028 101 20520 0 324.7368 -117897.69 0 -117897.69 281493.47 2722.7138 -391.36523 -1357.1382 2359.8613 283.64643 314.9002 102 20520 0 324.46718 -117897.69 0 -117897.69 281493.47 2722.7911 -391.76918 -1357.6204 2359.9601 284.51028 314.1311 103 20520 0 324.46705 -117897.69 0 -117897.69 281493.47 2722.7772 -391.89094 -1357.4851 2359.855 284.93293 313.77841 104 20520 0 324.4961 -117897.69 0 -117897.69 281493.47 2722.7174 -391.91476 -1357.3143 2359.7192 285.19922 313.6111 105 20520 0 324.40671 -117897.69 0 -117897.69 281493.47 2722.7199 -391.97529 -1357.5245 2359.6992 285.67413 313.30189 106 20520 0 324.33967 -117897.69 0 -117897.69 281493.47 2722.7363 -392.03704 -1357.6803 2359.737 286.05249 313.03731 107 20520 0 324.3494 -117897.69 0 -117897.69 281493.47 2722.6778 -392.09908 -1357.5305 2359.6507 286.44532 312.77575 108 20520 0 324.21594 -117897.69 0 -117897.69 281493.47 2722.6123 -392.27034 -1357.6942 2359.5916 287.3187 312.17655 109 20520 0 324.09238 -117897.69 0 -117897.69 281493.47 2722.608 -392.41528 -1357.9156 2359.647 287.94856 311.65654 110 20520 0 324.03241 -117897.69 0 -117897.69 281493.47 2722.5108 -392.68698 -1357.7266 2359.6017 288.96752 310.67066 111 20520 0 323.77375 -117897.69 0 -117897.69 281493.47 2722.3417 -393.2636 -1357.7568 2359.6063 290.77107 308.89221 112 20520 0 323.5381 -117897.69 0 -117897.69 281493.47 2722.2936 -393.55613 -1358.1232 2359.7207 291.39386 308.22543 113 20520 0 323.44862 -117897.69 0 -117897.69 281493.47 2722.2635 -393.67534 -1358.2423 2359.8198 291.33526 308.09853 114 20520 0 323.39721 -117897.69 0 -117897.69 281493.47 2722.2238 -393.78332 -1358.2489 2359.9114 291.26444 307.9179 115 20520 0 323.2918 -117897.69 0 -117897.69 281493.47 2722.1125 -394.07329 -1358.1638 2360.162 291.05981 307.31929 116 20520 0 322.98702 -117897.69 0 -117897.69 281493.47 2721.8285 -394.80006 -1358.0674 2360.7926 290.65753 305.81223 117 20520 0 322.77496 -117897.69 0 -117897.69 281493.47 2721.6413 -395.28272 -1358.0337 2361.2113 290.46046 304.78383 118 20520 0 322.76445 -117897.69 0 -117897.69 281493.47 2721.6357 -395.29054 -1358.0518 2361.2113 290.55939 304.72874 119 20520 0 322.71673 -117897.69 0 -117897.69 281493.47 2721.6067 -395.32053 -1358.136 2361.2002 291.02469 304.47536 120 20520 0 322.66286 -117897.69 0 -117897.69 281493.47 2721.5692 -395.35776 -1358.2228 2361.161 291.75768 304.03172 121 20520 0 322.65684 -117897.69 0 -117897.69 281493.47 2721.5476 -395.38426 -1358.1928 2361.1158 292.17177 303.70549 122 20520 0 322.61398 -117897.69 0 -117897.69 281493.47 2721.5346 -395.48751 -1358.2051 2361.138 292.42536 303.33814 123 20520 0 322.56502 -117897.69 0 -117897.69 281493.47 2721.5163 -395.5631 -1358.2582 2361.1672 292.55406 303.14616 124 20520 0 322.46704 -117897.69 0 -117897.69 281493.47 2721.4588 -395.75616 -1358.3015 2361.2488 292.89168 302.6074 125 20520 0 322.09302 -117897.69 0 -117897.69 281493.47 2721.235 -396.5109 -1358.4451 2361.6002 294.28235 300.34864 126 20520 0 321.90929 -117897.69 0 -117897.69 281493.47 2721.1276 -396.8519 -1358.5478 2361.7881 295.01951 299.17197 127 20520 0 321.78549 -117897.69 0 -117897.69 281493.47 2721.0171 -397.13111 -1358.5295 2361.9386 295.68187 298.0904 128 20520 0 321.5275 -117897.69 0 -117897.69 281493.47 2720.7533 -397.74379 -1358.427 2362.2759 297.01398 295.76301 129 20520 0 321.16782 -117897.69 0 -117897.69 281493.47 2720.5006 -398.40128 -1358.5958 2362.6813 298.22316 293.57075 130 20520 0 320.95106 -117897.69 0 -117897.69 281493.47 2720.3671 -398.79058 -1358.7233 2362.892 298.70223 292.53166 131 20520 0 320.75279 -117897.69 0 -117897.69 281493.47 2720.2558 -399.14601 -1358.8514 2363.0693 299.066 291.59147 132 20520 0 320.60713 -117897.69 0 -117897.69 281493.47 2720.1726 -399.43377 -1358.9174 2363.2083 299.39036 290.65757 133 20520 0 320.6531 -117897.69 0 -117897.69 281493.47 2720.1777 -399.40987 -1358.8085 2363.1874 299.41082 290.52454 134 20520 0 320.65986 -117897.69 0 -117897.69 281493.47 2720.1772 -399.40899 -1358.7886 2363.191 299.43057 290.42402 135 20520 0 320.6219 -117897.69 0 -117897.69 281493.47 2720.1645 -399.44735 -1358.8515 2363.2247 299.45282 290.33266 136 20520 0 320.59235 -117897.69 0 -117897.69 281493.47 2720.1453 -399.49758 -1358.8707 2363.2587 299.49138 290.14884 137 20520 0 320.57723 -117897.69 0 -117897.69 281493.47 2720.1212 -399.55808 -1358.8314 2363.2923 299.58639 289.76386 138 20520 0 320.4955 -117897.69 0 -117897.69 281493.47 2720.0616 -399.72196 -1358.8531 2363.399 299.82914 288.88975 139 20520 0 320.20917 -117897.69 0 -117897.69 281493.47 2719.8595 -400.27758 -1358.9544 2363.7314 300.58154 286.30898 140 20520 0 319.96827 -117897.69 0 -117897.69 281493.47 2719.7 -400.73747 -1359.0577 2364.0068 301.25696 284.20362 141 20520 0 319.84719 -117897.69 0 -117897.69 281493.47 2719.619 -400.95351 -1359.1239 2364.1324 301.66299 283.20882 142 20520 0 319.72621 -117897.69 0 -117897.69 281493.47 2719.5304 -401.18319 -1359.1686 2364.2316 302.24207 282.17494 143 20520 0 319.30862 -117897.69 0 -117897.69 281493.47 2719.2767 -401.9195 -1359.4314 2364.592 304.50582 278.32909 144 20520 0 319.19739 -117897.69 0 -117897.69 281493.47 2719.2005 -402.16008 -1359.4482 2364.7209 305.55778 276.52764 145 20520 0 319.0662 -117897.69 0 -117897.69 281493.47 2719.089 -402.49554 -1359.3949 2364.8675 306.81128 274.28984 146 20520 0 318.94698 -117897.69 0 -117897.69 281493.47 2719.0261 -402.70367 -1359.4815 2364.9684 307.34704 273.26319 147 20520 0 318.9066 -117897.69 0 -117897.69 281493.47 2719.0269 -402.73052 -1359.5766 2364.9978 307.33296 273.22149 148 20520 0 318.8837 -117897.69 0 -117897.69 281493.47 2719.0253 -402.78085 -1359.5933 2365.0234 307.28136 273.05011 149 20520 0 318.86574 -117897.69 0 -117897.69 281493.47 2719.0388 -402.80304 -1359.6386 2365.0495 307.24451 272.87924 150 20520 0 318.86255 -117897.69 0 -117897.69 281493.47 2719.0468 -402.83287 -1359.6263 2365.0657 307.2123 272.64687 151 20520 0 318.86071 -117897.69 0 -117897.69 281493.47 2719.0386 -402.85072 -1359.6057 2365.0684 307.22298 272.54652 152 20520 0 318.832 -117897.69 0 -117897.69 281493.47 2719.031 -402.8881 -1359.647 2365.1026 307.28275 272.23006 153 20520 0 318.81275 -117897.69 0 -117897.69 281493.47 2719.0013 -402.96289 -1359.6002 2365.143 307.42525 271.5743 154 20520 0 318.75599 -117897.69 0 -117897.69 281493.47 2718.964 -403.06925 -1359.6268 2365.2141 307.63221 270.69997 155 20520 0 318.70231 -117897.69 0 -117897.69 281493.47 2718.953 -403.12163 -1359.7245 2365.2621 307.76537 270.26796 156 20520 0 318.6717 -117897.69 0 -117897.69 281493.47 2718.9302 -403.20332 -1359.7118 2365.3026 308.11387 269.2703 157 20520 0 318.64233 -117897.69 0 -117897.69 281493.47 2718.9182 -403.28629 -1359.705 2365.3484 308.56492 268.03141 158 20520 0 318.59079 -117897.69 0 -117897.69 281493.47 2718.9185 -403.3284 -1359.8177 2365.3834 308.71219 267.71262 159 20520 0 318.56469 -117897.69 0 -117897.69 281493.47 2718.9053 -403.37926 -1359.8319 2365.3936 308.88584 267.36252 160 20520 0 318.56681 -117897.69 0 -117897.69 281493.47 2718.9028 -403.39588 -1359.8065 2365.3904 309.00805 267.13395 161 20520 0 318.55554 -117897.69 0 -117897.69 281493.47 2718.9074 -403.40054 -1359.8402 2365.3994 309.07743 267.01786 162 20520 0 318.53635 -117897.69 0 -117897.69 281493.47 2718.9012 -403.45243 -1359.8397 2365.4119 309.56019 266.16336 163 20520 0 318.48945 -117897.69 0 -117897.69 281493.47 2718.8874 -403.5324 -1359.8867 2365.4484 310.0597 265.19284 164 20520 0 318.45041 -117897.69 0 -117897.69 281493.47 2718.8797 -403.58624 -1359.9422 2365.4789 310.38572 264.52727 165 20520 0 318.44861 -117897.69 0 -117897.69 281493.47 2718.8815 -403.58681 -1359.9489 2365.4808 310.38302 264.4924 166 20520 0 318.45257 -117897.69 0 -117897.69 281493.47 2718.8855 -403.59546 -1359.9324 2365.4844 310.3725 264.34472 167 20520 0 318.44959 -117897.69 0 -117897.69 281493.47 2718.8861 -403.60818 -1359.9291 2365.4971 310.36132 264.14589 168 20520 0 318.42399 -117897.69 0 -117897.69 281493.47 2718.8771 -403.64777 -1359.9574 2365.5341 310.36735 263.78346 169 20520 0 318.39656 -117897.69 0 -117897.69 281493.47 2718.8665 -403.69411 -1359.9827 2365.5727 310.39538 263.32259 170 20520 0 318.39266 -117897.69 0 -117897.69 281493.47 2718.8653 -403.70833 -1359.979 2365.5827 310.44429 263.06274 171 20520 0 318.39404 -117897.69 0 -117897.69 281493.47 2718.8641 -403.71151 -1359.9705 2365.5836 310.49679 262.93866 172 20520 0 318.38631 -117897.69 0 -117897.69 281493.47 2718.8544 -403.72714 -1359.9684 2365.5886 310.65875 262.59802 173 20520 0 318.35888 -117897.69 0 -117897.69 281493.47 2718.8382 -403.76524 -1359.9964 2365.6054 310.93249 262.03466 174 20520 0 318.34188 -117897.69 0 -117897.69 281493.47 2718.8367 -403.78619 -1360.0249 2365.6169 311.00187 261.86845 175 20520 0 318.32246 -117897.69 0 -117897.69 281493.47 2718.8361 -403.81378 -1360.0549 2365.631 311.10011 261.59447 176 20520 0 318.32262 -117897.69 0 -117897.69 281493.47 2718.8402 -403.81944 -1360.0529 2365.6335 311.16413 261.40336 177 20520 0 318.32418 -117897.69 0 -117897.69 281493.47 2718.8427 -403.819 -1360.0511 2365.6331 311.18397 261.34958 178 20520 0 318.32812 -117897.69 0 -117897.69 281493.47 2718.846 -403.81969 -1360.0419 2365.6316 311.23225 261.20585 179 20520 0 318.32142 -117897.69 0 -117897.69 281493.47 2718.8511 -403.83814 -1360.0487 2365.6425 311.37131 260.7987 180 20520 0 318.23707 -117897.69 0 -117897.69 281493.47 2718.8626 -403.9981 -1360.1533 2365.7426 312.2726 258.11542 181 20520 0 318.05998 -117897.69 0 -117897.69 281493.47 2718.8633 -404.32517 -1360.3582 2365.9354 313.93385 253.22459 182 20520 0 317.82376 -117897.69 0 -117897.69 281493.47 2718.85 -404.75369 -1360.625 2366.1944 316.10197 246.81871 183 20520 0 317.61383 -117897.69 0 -117897.69 281493.47 2718.8206 -405.16188 -1360.8172 2366.4322 318.19884 240.63971 184 20520 0 317.56133 -117897.69 0 -117897.69 281493.47 2718.8028 -405.25614 -1360.8627 2366.486 318.74695 239.0224 185 20520 0 317.53584 -117897.69 0 -117897.69 281493.47 2718.7877 -405.293 -1360.8872 2366.5072 318.96841 238.34616 186 20520 0 317.51702 -117897.69 0 -117897.69 281493.47 2718.7704 -405.31521 -1360.9041 2366.519 319.12856 237.81755 187 20520 0 317.50825 -117897.69 0 -117897.69 281493.47 2718.7606 -405.32361 -1360.9123 2366.5207 319.2051 237.53582 188 20520 0 317.50153 -117897.69 0 -117897.69 281493.47 2718.7564 -405.3267 -1360.9251 2366.5207 319.25482 237.30841 189 20520 0 317.49878 -117897.69 0 -117897.69 281493.47 2718.759 -405.31898 -1360.9437 2366.5136 319.31263 236.95603 190 20520 0 317.50198 -117897.69 0 -117897.69 281493.47 2718.765 -405.31014 -1360.9489 2366.4993 319.37081 236.59041 191 20520 0 317.50189 -117897.69 0 -117897.69 281493.47 2718.7719 -405.30788 -1360.9583 2366.491 319.40299 236.39197 192 20520 0 317.49543 -117897.69 0 -117897.69 281493.47 2718.787 -405.3112 -1360.9895 2366.4863 319.45781 236.07452 193 20520 0 317.49209 -117897.69 0 -117897.69 281493.47 2718.8014 -405.31291 -1361.0122 2366.4816 319.51199 235.76679 194 20520 0 317.49621 -117897.69 0 -117897.69 281493.47 2718.802 -405.31006 -1361.0033 2366.48 319.51893 235.7408 195 20520 0 317.50634 -117897.69 0 -117897.69 281493.47 2718.8041 -405.3015 -1360.9836 2366.4792 319.5494 235.64851 196 20520 0 317.50746 -117897.69 0 -117897.69 281493.47 2718.8074 -405.2978 -1360.9872 2366.485 319.58537 235.52702 197 20520 0 317.50246 -117897.69 0 -117897.69 281493.47 2718.8074 -405.30096 -1360.9991 2366.489 319.59974 235.4633 198 20520 0 317.50183 -117897.69 0 -117897.69 281493.47 2718.8085 -405.30119 -1361.0018 2366.4887 319.60653 235.42767 199 20520 0 317.50173 -117897.69 0 -117897.69 281493.47 2718.816 -405.29898 -1361.0118 2366.4874 319.63227 235.27887 200 20520 0 317.50526 -117897.69 0 -117897.69 281493.47 2718.8294 -405.29205 -1361.0216 2366.4849 319.67147 235.05817 201 20520 0 317.5116 -117897.69 0 -117897.69 281493.47 2718.8346 -405.28529 -1361.0145 2366.4835 319.68511 234.99029 202 20520 0 317.5153 -117897.69 0 -117897.69 281493.47 2718.8378 -405.28014 -1361.0118 2366.4833 319.69587 234.93097 203 20520 0 317.51934 -117897.69 0 -117897.69 281493.47 2718.8423 -405.27248 -1361.0118 2366.483 319.71682 234.81521 204 20520 0 317.51896 -117897.69 0 -117897.69 281493.47 2718.8428 -405.27165 -1361.0143 2366.4822 319.72272 234.77857 205 20520 0 317.51709 -117897.69 0 -117897.69 281493.47 2718.8431 -405.27204 -1361.0198 2366.4808 319.72798 234.7354 206 20520 0 317.51619 -117897.69 0 -117897.69 281493.47 2718.8443 -405.27159 -1361.0241 2366.4798 319.73367 234.69364 207 20520 0 317.51867 -117897.69 0 -117897.69 281493.47 2718.8549 -405.26269 -1361.0362 2366.4718 319.77133 234.40934 208 20520 0 317.52793 -117897.69 0 -117897.69 281493.47 2718.8847 -405.23696 -1361.064 2366.4516 319.87341 233.6551 209 20520 0 317.53436 -117897.69 0 -117897.69 281493.47 2718.9007 -405.22217 -1361.0755 2366.4441 319.92525 233.28653 210 20520 0 317.54891 -117897.69 0 -117897.69 281493.47 2718.9243 -405.19415 -1361.0835 2366.4456 319.99327 232.82761 211 20520 0 317.5533 -117897.69 0 -117897.69 281493.47 2718.931 -405.18262 -1361.0885 2366.4449 320.02201 232.64112 212 20520 0 317.55829 -117897.69 0 -117897.69 281493.47 2718.9388 -405.16899 -1361.0949 2366.4403 320.05529 232.4184 213 20520 0 317.56274 -117897.69 0 -117897.69 281493.47 2718.9465 -405.16109 -1361.0972 2366.4332 320.08045 232.24739 214 20520 0 317.56176 -117897.69 0 -117897.69 281493.47 2718.9494 -405.16354 -1361.1006 2366.4322 320.09205 232.1718 215 20520 0 317.55854 -117897.69 0 -117897.69 281493.47 2718.9547 -405.16842 -1361.1106 2366.4329 320.10988 232.0495 216 20520 0 317.56039 -117897.69 0 -117897.69 281493.47 2718.9578 -405.16542 -1361.1112 2366.4329 320.11543 232.00849 217 20520 0 317.56782 -117897.69 0 -117897.69 281493.47 2718.9642 -405.15735 -1361.1034 2366.4311 320.13245 231.88883 218 20520 0 317.57511 -117897.69 0 -117897.69 281493.47 2718.9789 -405.14298 -1361.1106 2366.4315 320.1803 231.55331 219 20520 0 317.57712 -117897.69 0 -117897.69 281493.47 2719.0042 -405.12357 -1361.1493 2366.4328 320.27421 230.88451 220 20520 0 317.59839 -117897.69 0 -117897.69 281493.47 2719.0753 -405.06703 -1361.2131 2366.4166 320.55758 228.82937 221 20520 0 317.65164 -117897.69 0 -117897.69 281493.47 2719.2063 -404.9672 -1361.2841 2366.3702 321.03681 225.34373 222 20520 0 317.70488 -117897.69 0 -117897.69 281493.47 2719.3789 -404.84797 -1361.4163 2366.3291 321.6074 221.15583 223 20520 0 317.72223 -117897.69 0 -117897.69 281493.47 2719.4605 -404.80344 -1361.4904 2366.3254 321.83682 219.39165 224 20520 0 317.73948 -117897.69 0 -117897.69 281493.47 2719.5193 -404.77177 -1361.5291 2366.3179 321.99064 218.13968 225 20520 0 317.75083 -117897.69 0 -117897.69 281493.47 2719.5563 -404.74903 -1361.5548 2366.3035 322.08429 217.2908 226 20520 0 317.75526 -117897.69 0 -117897.69 281493.47 2719.5751 -404.73522 -1361.5741 2366.2877 322.1343 216.73931 227 20520 0 317.75601 -117897.69 0 -117897.69 281493.47 2719.578 -404.73003 -1361.5799 2366.2792 322.14308 216.54137 228 20520 0 317.75398 -117897.69 0 -117897.69 281493.47 2719.578 -404.7284 -1361.5877 2366.2742 322.13996 216.44683 229 20520 0 317.75353 -117897.69 0 -117897.69 281493.47 2719.5787 -404.7273 -1361.5908 2366.2702 322.13205 216.3927 230 20520 0 317.7544 -117897.69 0 -117897.69 281493.47 2719.5812 -404.72432 -1361.5937 2366.2656 322.11138 216.31931 231 20520 0 317.75412 -117897.69 0 -117897.69 281493.47 2719.5832 -404.72254 -1361.5983 2366.2616 322.08868 216.24068 232 20520 0 317.75189 -117897.69 0 -117897.69 281493.47 2719.5823 -404.72452 -1361.6022 2366.2618 322.08351 216.2213 233 20520 0 317.75019 -117897.69 0 -117897.69 281493.47 2719.5814 -404.72627 -1361.6046 2366.2622 322.08125 216.21303 234 20520 0 317.75008 -117897.69 0 -117897.69 281493.47 2719.581 -404.72681 -1361.604 2366.2619 322.0804 216.20983 235 20520 0 317.74897 -117897.69 0 -117897.69 281493.47 2719.5791 -404.72998 -1361.6022 2366.2617 322.07688 216.19544 236 20520 0 317.74626 -117897.69 0 -117897.69 281493.47 2719.5767 -404.7354 -1361.6025 2366.263 322.07055 216.17119 237 20520 0 317.73617 -117897.69 0 -117897.69 281493.47 2719.5735 -404.75198 -1361.613 2366.2746 322.04675 216.08418 238 20520 0 317.72335 -117897.69 0 -117897.69 281493.47 2719.5682 -404.78001 -1361.6181 2366.2932 321.99345 215.89689 239 20520 0 317.70926 -117897.69 0 -117897.69 281493.47 2719.5622 -404.80833 -1361.6261 2366.3121 321.93184 215.68411 240 20520 0 317.69129 -117897.69 0 -117897.69 281493.47 2719.5499 -404.83848 -1361.6375 2366.3288 321.85674 215.43724 241 20520 0 317.67592 -117897.69 0 -117897.69 281493.47 2719.5356 -404.86813 -1361.6397 2366.3424 321.77912 215.18753 242 20520 0 317.67062 -117897.69 0 -117897.69 281493.47 2719.5342 -404.87727 -1361.6451 2366.3481 321.75561 215.11236 243 20520 0 317.66618 -117897.69 0 -117897.69 281493.47 2719.5342 -404.88588 -1361.6497 2366.353 321.73719 215.05366 244 20520 0 317.66559 -117897.69 0 -117897.69 281493.47 2719.5347 -404.88697 -1361.6509 2366.3531 321.7344 215.04425 245 20520 0 317.66633 -117897.69 0 -117897.69 281493.47 2719.5357 -404.88613 -1361.6506 2366.3514 321.73318 215.04012 246 20520 0 317.66714 -117897.69 0 -117897.69 281493.47 2719.5364 -404.88611 -1361.6489 2366.3491 321.73044 215.03133 247 20520 0 317.6671 -117897.69 0 -117897.69 281493.47 2719.5383 -404.8864 -1361.6506 2366.346 321.72455 215.01289 248 20520 0 317.6671 -117897.69 0 -117897.69 281493.47 2719.5383 -404.8864 -1361.6506 2366.346 321.72455 215.01289 Loop time of 140.57 on 2 procs for 248 steps with 20520 atoms 56.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -117889.603964028 -117897.692338298 -117897.692338298 Force two-norm initial, final = 2.8388812 0.00043994769 Force max component initial, final = 0.22406807 1.2070635e-05 Final line search alpha, max atom move = 0.03125 3.7720736e-07 Iterations, force evaluations = 248 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.581 | 93.4 | 94.219 | 8.5 | 66.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 44.216 | 44.769 | 45.323 | 8.3 | 31.85 Output | 0.058005 | 0.073432 | 0.088858 | 5.7 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.327 | | | 1.66 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 16453 ave 16454 max 16452 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.03511e+06 ave 1.03526e+06 max 1.03496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2070220 Ave neighs/atom = 100.88791 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 248 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 18.11 | 18.11 | 18.11 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 248 20520 0 317.6671 -117897.69 0 -117897.69 281493.47 2719.5383 -404.8864 -1361.6506 2366.346 321.72455 215.01289 249 20520 0 223.49455 -117897.77 0 -117897.77 281503.33 2340.8078 -395.81629 -1274.5079 2369.6512 -62.946928 -10.10745 250 20520 0 146.49682 -117897.84 0 -117897.84 281511.38 1968.9031 -370.14154 -1159.2711 2364.382 22.176693 16.681449 251 20520 0 86.336608 -117897.91 0 -117897.91 281517.65 1611.4933 -328.7341 -1023.7493 2349.3058 -12.733656 -7.8629614 252 20520 0 42.792899 -117897.97 0 -117897.97 281522.15 1267.4689 -272.93687 -866.15334 2319.7546 15.293818 4.7571221 253 20520 0 20.111873 -117898.02 0 -117898.02 281524.45 1000.4112 -217.65959 -722.41596 2278.3254 -13.5953 -9.2179384 254 20520 0 8.9385428 -117898.07 0 -117898.07 281525.54 794.40245 -169.41178 -598.17505 2227.5268 17.172814 7.0311489 255 20520 0 3.5117488 -117898.1 0 -117898.1 281526.02 634.84066 -129.5795 -494.72592 2169.5119 -17.959562 -10.1538 256 20520 0 0.93582088 -117898.14 0 -117898.14 281526.2 508.87936 -97.789726 -408.28217 2105.3741 23.063782 11.015692 257 20520 0 -0.27140166 -117898.17 0 -117898.17 281526.23 410.9215 -73.014183 -338.72152 2036.6654 -28.221117 -14.572351 258 20520 0 -0.79406326 -117898.19 0 -117898.19 281526.2 332.42497 -54.03742 -280.76974 1963.7966 38.947632 19.64856 259 20520 0 -1.0357035 -117898.22 0 -117898.22 281526.13 272.63767 -39.741146 -236.00364 1888.1888 -55.189088 -27.783318 260 20520 0 -1.0934643 -117898.24 0 -117898.24 281526.05 222.72435 -29.019784 -196.98495 1809.5589 80.954823 41.258685 261 20520 0 -1.1493377 -117898.26 0 -117898.26 281525.96 186.58144 -20.966664 -169.06279 1729.8072 -98.362516 -49.4361 262 20520 0 -1.1042258 -117898.28 0 -117898.28 281525.87 153.31449 -14.919434 -141.70773 1647.6781 86.98213 44.528247 263 20520 0 -1.1054217 -117898.3 0 -117898.3 281525.77 131.53595 -10.688052 -124.16417 1565.0038 -76.46707 -38.277719 264 20520 0 -1.0287068 -117898.32 0 -117898.32 281525.67 111.22273 -7.8167457 -106.4921 1480.4125 86.082949 44.175621 265 20520 0 -1.0175833 -117898.34 0 -117898.34 281525.58 99.37879 -5.9070918 -96.524449 1395.8141 -94.78948 -47.595707 266 20520 0 -0.93217907 -117898.36 0 -117898.36 281525.48 85.611197 -4.5544532 -83.853281 1309.7976 82.378692 42.339224 267 20520 0 -0.91402751 -117898.37 0 -117898.37 281525.38 78.59374 -3.708095 -77.627728 1224.0784 -79.686368 -40.00629 268 20520 0 -0.82083183 -117898.38 0 -117898.38 281525.28 68.847964 -3.1079518 -68.202507 1137.2318 91.520263 46.985359 269 20520 0 -0.80233177 -117898.4 0 -117898.4 281525.18 64.610782 -2.7307756 -64.287002 1050.9439 -82.453644 -41.51529 270 20520 0 -0.70943051 -117898.41 0 -117898.41 281525.08 56.742136 -2.3967111 -56.473716 963.7383 71.782696 36.934601 271 20520 0 -0.68191366 -117898.42 0 -117898.42 281524.98 53.448543 -2.1613342 -53.33295 877.1204 -87.298587 -44.0958 272 20520 0 -0.58435819 -117898.43 0 -117898.43 281524.87 46.13376 -1.8981266 -45.988708 789.70991 73.319923 37.686861 273 20520 0 -0.55260891 -117898.44 0 -117898.44 281524.77 42.777022 -1.6881726 -42.746676 702.91497 -61.249348 -30.94201 274 20520 0 -0.45169184 -117898.45 0 -117898.45 281524.67 35.720929 -1.4133972 -35.662607 615.46385 86.046712 44.147539 275 20520 0 -0.41915954 -117898.45 0 -117898.45 281524.56 32.205107 -1.2083567 -32.254229 528.58677 -38.662648 -19.520171 276 20520 0 -0.32153568 -117898.46 0 -117898.46 281524.46 25.42839 -0.94080877 -25.452188 441.16698 79.596375 40.834284 277 20520 0 -0.28723735 -117898.47 0 -117898.47 281524.35 21.830399 -0.74176162 -21.95035 354.25385 -46.461826 -23.594611 278 20520 0 -0.20355608 -117898.47 0 -117898.47 281524.25 15.488208 -0.50591053 -15.592966 266.86543 34.323527 17.665558 279 20520 0 -0.16049338 -117898.47 0 -117898.47 281524.14 11.769555 -0.31791069 -11.933124 179.88475 -83.604455 -42.696761 280 20520 0 -0.09640659 -117898.47 0 -117898.47 281524.03 6.552181 -0.1095977 -6.7318031 92.624008 -88.660724 -45.33256 281 20520 0 -0.075298211 -117898.47 0 -117898.47 281524.03 5.1870594 -0.11193136 -5.3010226 88.215768 -3.0609863 -1.5215683 282 20520 0 -0.029375832 -117898.47 0 -117898.47 281524 3.5241229 -0.15698684 -3.4552635 66.279104 38.219638 19.55208 283 20520 0 0.025416182 -117898.47 0 -117898.47 281523.94 1.4897735 -0.25399054 -1.1595344 22.621659 18.656407 9.4701526 284 20520 0 0.0095599193 -117898.47 0 -117898.47 281523.94 1.6882868 -0.23451263 -1.4250944 22.196657 -2.7273785 -1.4344111 285 20520 0 -0.17870397 -117898.47 0 -117898.47 281523.95 0.027334082 0.30745604 -0.87090203 11.41318 -9.8958082 -4.4898458 286 20520 0 -0.163148 -117898.47 0 -117898.47 281523.95 -0.38882391 0.40813773 -0.50875781 8.679081 1.3294602 1.0680744 287 20520 0 0.29706841 -117898.47 0 -117898.47 281523.89 0.50126178 0.19384092 0.19610252 3.1535862 0.9365315 -1.2872578 288 20520 0 0.2135225 -117898.47 0 -117898.47 281523.9 0.43329735 0.11308272 0.09418743 2.9713884 0.031413248 -0.83468293 289 20520 0 0.084337035 -117898.47 0 -117898.47 281523.91 0.2860813 0.012337029 -0.045407228 2.8291294 0.19020539 0.14575672 290 20520 0 0.041963472 -117898.47 0 -117898.47 281523.92 0.23548784 -0.015619704 -0.093977718 2.7435887 -0.072514961 0.062693472 291 20520 0 0.041963472 -117898.47 0 -117898.47 281523.92 0.23548784 -0.015619704 -0.093977718 2.7435887 -0.072514961 0.062693472 Loop time of 16.1973 on 2 procs for 43 steps with 20520 atoms 56.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -117897.692338298 -117898.473886773 -117898.473886773 Force two-norm initial, final = 671.77619 0.37775267 Force max component initial, final = 477.8077 0.32303683 Final line search alpha, max atom move = 7.1800173e-08 2.31941e-08 Iterations, force evaluations = 43 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.272 | 10.453 | 10.633 | 5.6 | 64.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.2587 | 5.4108 | 5.5629 | 6.5 | 33.41 Output | 0.0049543 | 0.0053888 | 0.0058233 | 0.6 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3283 | | | 2.03 Nlocal: 10260 ave 10280 max 10240 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 16457 ave 16473 max 16441 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.033e+06 ave 1.03747e+06 max 1.02854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2066010 Ave neighs/atom = 100.68275 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:37