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 (158.24278 236.94458 48.36436) with tilt (0 -0.41137409 0) 1 by 2 by 1 MPI processor grid reading atoms ... 132192 atoms reading velocities ... 132192 velocities read_data CPU = 1.458 seconds Changing box ... triclinic box = (0 0 0) to (158.24278 236.94458 48.36436) with tilt (0 -0.41137409 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 = 36 54 11 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) = 80.6 | 80.6 | 80.6 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 132192 0 296.52136 -759886.41 0 -759886.41 1813410.5 1063.408 487.57965 -661.42355 331.04806 -15.054317 3.5901694 1 132192 0 286.06788 -759887.45 0 -759887.45 1813410.5 1057.1034 471.81957 -670.71935 341.35575 -15.999376 4.4546372 2 132192 0 277.63683 -759888.45 0 -759888.45 1813410.5 1045.7887 448.9351 -661.81327 352.46215 -16.945017 5.3377611 3 132192 0 268.39322 -759889.35 0 -759889.35 1813410.5 1040.5169 427.52038 -662.85761 366.31721 -18.029013 7.8345109 4 132192 0 268.15791 -759890.03 0 -759890.03 1813410.5 1038.5802 418.47334 -652.57977 369.92074 -19.560811 9.4840795 5 132192 0 268.67465 -759890.46 0 -759890.46 1813410.5 1038.4121 410.41521 -642.80334 372.92964 -20.726576 11.242423 6 132192 0 266.94498 -759890.92 0 -759890.92 1813410.5 1039.7347 393.3676 -632.26739 380.01798 -23.115071 16.205458 7 132192 0 258.83947 -759891.41 0 -759891.41 1813410.5 1038.5544 375.92838 -637.96441 387.4721 -25.510101 20.060878 8 132192 0 248.07003 -759892.15 0 -759892.15 1813410.5 1034.7381 348.22737 -638.75542 396.24495 -29.118859 24.314152 9 132192 0 246.12025 -759892.46 0 -759892.46 1813410.5 1033.9173 340.25529 -635.81187 396.9571 -30.016021 24.52933 10 132192 0 241.38149 -759892.89 0 -759892.89 1813410.5 1035.7609 325.75056 -637.36702 397.90242 -32.205034 24.238458 11 132192 0 237.40502 -759893.28 0 -759893.28 1813410.5 1037.3232 310.34619 -635.45433 399.26891 -34.615256 23.283764 12 132192 0 227.38585 -759894.02 0 -759894.02 1813410.5 1043.0571 275.25154 -636.15114 405.48241 -40.320245 18.918345 13 132192 0 218.85011 -759894.67 0 -759894.67 1813410.5 1048.6458 241.84341 -633.93885 414.81467 -45.621699 14.193323 14 132192 0 210.36928 -759895.35 0 -759895.35 1813410.5 1054.0574 206.55289 -629.50247 424.82611 -48.254583 14.036797 15 132192 0 200.21781 -759896.23 0 -759896.23 1813410.5 1061.7636 148.75048 -609.86062 446.18437 -43.221937 20.995106 16 132192 0 193.86344 -759896.74 0 -759896.74 1813410.5 1065.7152 119.19023 -603.31513 459.66947 -34.506218 27.247182 17 132192 0 188.13943 -759897.43 0 -759897.43 1813410.5 1069.498 103.38202 -608.46169 461.62044 -33.062265 29.214267 18 132192 0 187.59403 -759897.74 0 -759897.74 1813410.5 1074.6176 93.253917 -605.08939 459.18079 -30.781498 32.330409 19 132192 0 184.96179 -759898.12 0 -759898.12 1813410.5 1089.5036 71.486755 -606.10503 458.17584 -24.212362 40.199647 20 132192 0 183.88243 -759898.27 0 -759898.27 1813410.5 1093.9998 63.019189 -605.37168 458.9779 -20.722343 43.784201 21 132192 0 181.95365 -759898.6 0 -759898.6 1813410.5 1094.6252 53.703616 -602.46788 460.73835 -17.049325 46.952199 22 132192 0 179.08099 -759898.84 0 -759898.84 1813410.5 1096.1542 43.175541 -602.08675 464.77848 -13.383979 49.986017 23 132192 0 174.56767 -759899.15 0 -759899.15 1813410.5 1100.4552 20.054149 -596.80633 474.00127 -5.5248276 56.029624 24 132192 0 170.19016 -759899.49 0 -759899.49 1813410.5 1105.1844 -6.7054264 -587.90845 483.05393 1.3257609 61.497419 25 132192 0 162.33353 -759899.92 0 -759899.92 1813410.5 1112.1167 -50.889373 -574.22676 504.61238 5.2773808 66.920039 26 132192 0 158.36381 -759900.41 0 -759900.41 1813410.5 1115.1094 -65.045834 -574.97213 511.97549 5.442933 67.651734 27 132192 0 156.48118 -759900.81 0 -759900.81 1813410.5 1122.1346 -79.252539 -573.43854 513.49424 6.957626 66.903609 28 132192 0 155.89101 -759900.98 0 -759900.98 1813410.5 1125.0456 -85.252287 -572.12027 514.09557 7.05827 66.136704 29 132192 0 155.40774 -759901.07 0 -759901.07 1813410.5 1126.3144 -88.240548 -571.85062 514.59749 7.0967189 65.628274 30 132192 0 154.84577 -759901.15 0 -759901.15 1813410.5 1130.1237 -95.44501 -570.14135 515.71428 7.382419 64.307298 31 132192 0 153.90066 -759901.25 0 -759901.25 1813410.5 1134.9649 -104.83688 -568.42602 517.89093 7.7813656 62.491285 32 132192 0 152.9435 -759901.33 0 -759901.33 1813410.5 1136.0501 -108.87038 -568.34918 519.40074 7.8633133 61.585767 33 132192 0 152.0783 -759901.4 0 -759901.4 1813410.5 1136.9668 -113.51871 -567.21318 521.13535 7.7386058 60.31406 34 132192 0 151.42742 -759901.46 0 -759901.46 1813410.5 1137.8 -118.50799 -565.00973 523.49553 7.706782 59.153566 35 132192 0 148.65608 -759901.56 0 -759901.56 1813410.5 1140.7486 -134.35269 -560.42762 532.19535 7.2545801 55.569948 36 132192 0 144.22714 -759901.72 0 -759901.72 1813410.5 1145.2782 -158.08324 -554.51352 545.74898 6.4717515 50.668534 37 132192 0 141.89208 -759901.94 0 -759901.94 1813410.5 1148.4609 -171.08777 -551.69689 551.08314 7.0577482 49.005695 38 132192 0 141.30551 -759902.06 0 -759902.06 1813410.5 1150.7629 -175.83506 -551.01132 551.93984 7.4884861 48.97022 39 132192 0 141.22001 -759902.13 0 -759902.13 1813410.5 1153.3319 -179.51329 -550.15855 552.22213 8.1648039 49.206462 40 132192 0 141.14359 -759902.17 0 -759902.17 1813410.5 1155.4463 -182.52458 -549.49093 552.66127 8.4513003 49.321921 41 132192 0 140.88715 -759902.21 0 -759902.21 1813410.5 1157.8775 -186.11745 -549.09862 553.56097 8.8210552 49.482673 42 132192 0 140.50255 -759902.24 0 -759902.24 1813410.5 1159.4205 -189.94263 -547.97027 554.63982 9.2570976 49.632982 43 132192 0 138.9189 -759902.34 0 -759902.34 1813410.5 1163.7937 -203.19151 -543.84551 559.13562 9.3498681 49.509995 44 132192 0 136.69109 -759902.45 0 -759902.45 1813410.5 1168.0128 -216.93121 -541.00831 565.06128 9.4298144 49.307142 45 132192 0 135.68534 -759902.55 0 -759902.55 1813410.5 1169.3774 -222.38498 -539.93641 567.55927 9.8905147 49.423367 46 132192 0 135.01715 -759902.63 0 -759902.63 1813410.5 1170.0217 -226.26729 -538.70289 569.36027 9.8148526 49.356774 47 132192 0 134.40144 -759902.67 0 -759902.67 1813410.5 1170.225 -228.38867 -538.63199 570.91913 10.054172 49.307019 48 132192 0 134.09315 -759902.7 0 -759902.7 1813410.5 1169.9934 -229.43735 -538.27659 571.71605 9.9430656 49.058275 49 132192 0 133.41253 -759902.73 0 -759902.73 1813410.5 1169.4693 -231.24452 -537.98722 573.61557 9.8274862 48.478239 50 132192 0 131.2512 -759902.78 0 -759902.78 1813410.5 1167.5563 -237.78569 -536.01695 580.39272 9.0475797 46.272173 51 132192 0 129.70543 -759902.84 0 -759902.84 1813410.5 1166.5553 -243.40207 -534.03699 585.20317 8.3483086 44.877091 52 132192 0 128.74105 -759902.91 0 -759902.91 1813410.5 1167.14 -247.20046 -533.7164 587.36036 8.4760163 44.737142 53 132192 0 128.35578 -759902.96 0 -759902.96 1813410.5 1168.2654 -250.2226 -532.97543 587.83574 8.6105892 45.017458 54 132192 0 127.86355 -759903.01 0 -759903.01 1813410.5 1171.3233 -255.53762 -532.19505 588.06551 9.2276986 45.942252 55 132192 0 127.58343 -759903.04 0 -759903.04 1813410.5 1174.1196 -260.01201 -531.35734 588.34918 9.5379329 46.699424 56 132192 0 127.568 -759903.07 0 -759903.07 1813410.5 1174.0917 -260.2183 -531.1694 588.34348 9.5031653 46.643316 57 132192 0 127.52255 -759903.09 0 -759903.09 1813410.5 1174.0618 -260.41965 -531.07447 588.45366 9.5447695 46.547447 58 132192 0 127.469 -759903.1 0 -759903.1 1813410.5 1174.063 -260.63207 -531.02399 588.58699 9.5688862 46.547628 59 132192 0 127.24587 -759903.11 0 -759903.11 1813410.5 1173.9946 -261.35879 -530.89817 589.11361 9.690128 46.640424 60 132192 0 126.80916 -759903.13 0 -759903.13 1813410.5 1173.8632 -262.81252 -530.62322 590.23515 9.8997248 46.897379 61 132192 0 126.56579 -759903.15 0 -759903.15 1813410.5 1173.8769 -263.85884 -530.32069 590.72694 9.957909 47.14504 62 132192 0 125.44064 -759903.2 0 -759903.2 1813410.5 1173.9821 -268.63432 -529.02586 592.99811 10.231409 48.332693 63 132192 0 125.02044 -759903.24 0 -759903.24 1813410.5 1174.0314 -270.15741 -528.81266 593.68741 10.319139 48.548691 64 132192 0 124.80512 -759903.28 0 -759903.28 1813410.5 1174.3399 -271.15958 -528.76495 593.97614 10.350759 48.370858 65 132192 0 124.72179 -759903.3 0 -759903.3 1813410.5 1174.6031 -271.7643 -528.67343 594.10568 10.290258 48.129686 66 132192 0 124.68816 -759903.31 0 -759903.31 1813410.5 1174.8693 -272.33054 -528.47426 594.23445 10.242608 47.937551 67 132192 0 124.53496 -759903.32 0 -759903.32 1813410.5 1175.3873 -273.73728 -528.04509 594.71864 10.124872 47.69535 68 132192 0 123.78111 -759903.37 0 -759903.37 1813410.5 1176.8376 -278.29202 -527.2023 596.58627 9.8056826 47.220823 69 132192 0 122.5148 -759903.44 0 -759903.44 1813410.5 1177.5668 -283.56691 -526.45543 599.20896 9.5276809 47.098278 70 132192 0 121.51298 -759903.51 0 -759903.51 1813410.5 1177.5343 -287.43458 -525.56074 601.34801 9.2218288 47.092042 71 132192 0 119.59223 -759903.61 0 -759903.61 1813410.5 1176.412 -293.99386 -523.64144 605.52072 8.8451898 47.139309 72 132192 0 117.50821 -759903.7 0 -759903.7 1813410.5 1175.1046 -300.37406 -522.20594 609.84419 8.5817318 47.167805 73 132192 0 115.83528 -759903.79 0 -759903.79 1813410.5 1174.7382 -305.40329 -521.82906 612.87013 8.5902706 47.135094 74 132192 0 114.28499 -759903.85 0 -759903.85 1813410.5 1174.5683 -310.62071 -521.0926 615.82227 8.9416332 47.375006 75 132192 0 113.53058 -759903.95 0 -759903.95 1813410.5 1174.5584 -314.06248 -519.90417 617.23527 9.2940729 47.99728 76 132192 0 113.25688 -759903.99 0 -759903.99 1813410.5 1174.9492 -315.61721 -519.56131 617.67382 9.4712988 48.536063 77 132192 0 113.07396 -759904.02 0 -759904.02 1813410.5 1175.3714 -316.60687 -519.54262 617.80957 9.7573172 49.00132 78 132192 0 113.03875 -759904.04 0 -759904.04 1813410.5 1175.7761 -317.22052 -519.43933 617.78348 9.8089013 49.23136 79 132192 0 113.08177 -759904.05 0 -759904.05 1813410.5 1176.4345 -318.06875 -519.12047 617.53735 10.039429 49.441119 80 132192 0 113.04897 -759904.06 0 -759904.06 1813410.5 1177.3494 -319.38273 -518.8198 617.27248 10.311896 49.687324 81 132192 0 112.83484 -759904.07 0 -759904.07 1813410.5 1177.4965 -319.94784 -519.04417 617.37416 10.364933 49.722295 82 132192 0 112.68483 -759904.09 0 -759904.09 1813410.5 1177.3288 -320.18693 -519.08737 617.46478 10.526431 49.725491 83 132192 0 112.62067 -759904.11 0 -759904.11 1813410.5 1176.92 -320.2129 -518.8451 617.52571 10.532078 49.704035 84 132192 0 112.46331 -759904.11 0 -759904.11 1813410.5 1176.607 -320.19635 -519.0207 617.75384 10.465987 49.673559 85 132192 0 112.17339 -759904.12 0 -759904.12 1813410.5 1175.747 -320.06767 -519.15918 618.226 10.467426 49.605629 86 132192 0 111.77465 -759904.13 0 -759904.13 1813410.5 1174.4139 -319.84797 -519.24197 618.928 10.272151 49.433472 87 132192 0 111.64431 -759904.14 0 -759904.14 1813410.5 1174.0902 -319.89869 -519.25861 619.0774 10.117346 49.288776 88 132192 0 111.58935 -759904.16 0 -759904.16 1813410.5 1173.95 -320.09221 -519.0897 619.025 10.136218 49.119051 89 132192 0 111.54124 -759904.17 0 -759904.17 1813410.5 1174.0765 -320.43852 -519.01424 618.93456 10.148545 49.002969 90 132192 0 111.45385 -759904.17 0 -759904.17 1813410.5 1174.3407 -320.76709 -519.21204 618.94883 10.133303 48.947878 91 132192 0 111.4581 -759904.18 0 -759904.18 1813410.5 1174.8444 -321.34172 -519.12834 618.77253 10.269048 48.954771 92 132192 0 111.46338 -759904.2 0 -759904.2 1813410.5 1176.0879 -322.93049 -518.76724 618.38702 10.335217 48.864208 93 132192 0 111.19245 -759904.22 0 -759904.22 1813410.5 1176.6349 -324.06725 -518.99028 618.44029 10.417286 48.754362 94 132192 0 110.87166 -759904.24 0 -759904.24 1813410.5 1175.8599 -324.59683 -518.64809 618.65588 10.571327 48.567288 95 132192 0 109.69246 -759904.3 0 -759904.3 1813410.5 1172.8717 -325.55726 -518.23708 620.12043 10.166561 47.701144 96 132192 0 108.38241 -759904.35 0 -759904.35 1813410.5 1170.3357 -326.49543 -518.693 621.78281 10.184052 47.187642 97 132192 0 108.04107 -759904.4 0 -759904.4 1813410.5 1170.0128 -327.19033 -518.69928 621.99327 10.279449 47.259249 98 132192 0 107.94478 -759904.42 0 -759904.42 1813410.5 1170.0851 -327.39297 -518.85779 622.09119 10.283792 47.308381 99 132192 0 107.98664 -759904.43 0 -759904.43 1813410.5 1170.2832 -327.50276 -518.8205 621.99988 10.327471 47.389333 100 132192 0 108.00876 -759904.43 0 -759904.43 1813410.5 1170.4531 -327.65789 -518.76894 621.89711 10.344778 47.442335 101 132192 0 108.004 -759904.43 0 -759904.43 1813410.5 1170.8814 -327.97032 -518.89905 621.83387 10.443862 47.521108 102 132192 0 108.05247 -759904.44 0 -759904.44 1813410.5 1171.5889 -328.548 -518.8835 621.6413 10.513362 47.608238 103 132192 0 108.06057 -759904.44 0 -759904.44 1813410.5 1171.5773 -328.65498 -518.74062 621.59656 10.476434 47.56623 104 132192 0 107.92637 -759904.45 0 -759904.45 1813410.5 1171.2435 -328.75024 -518.71413 621.82546 10.439026 47.363846 105 132192 0 107.78169 -759904.45 0 -759904.45 1813410.5 1170.8819 -328.87558 -518.66123 622.07251 10.37053 47.195274 106 132192 0 107.53694 -759904.45 0 -759904.45 1813410.5 1170.3355 -329.11513 -518.60954 622.49859 10.300898 46.977692 107 132192 0 107.46827 -759904.46 0 -759904.46 1813410.5 1170.2617 -329.21968 -518.63716 622.60001 10.323789 46.976335 108 132192 0 107.4194 -759904.47 0 -759904.47 1813410.5 1170.3828 -329.52049 -518.60412 622.64371 10.385864 47.130674 109 132192 0 107.39888 -759904.47 0 -759904.47 1813410.5 1170.4635 -329.7021 -518.56475 622.65249 10.416611 47.182437 110 132192 0 107.37853 -759904.47 0 -759904.47 1813410.5 1170.4998 -329.79165 -518.57256 622.65843 10.425028 47.121433 111 132192 0 107.3593 -759904.47 0 -759904.47 1813410.5 1170.5378 -329.88338 -518.57654 622.66413 10.419763 47.064388 112 132192 0 107.33292 -759904.48 0 -759904.48 1813410.5 1170.634 -330.13588 -518.49934 622.67235 10.435314 46.952505 113 132192 0 107.14304 -759904.49 0 -759904.49 1813410.5 1170.976 -331.25947 -518.28745 622.8465 10.474581 46.530093 114 132192 0 106.87469 -759904.5 0 -759904.5 1813410.5 1171.0645 -332.09779 -518.34262 623.14916 10.507588 46.361466 115 132192 0 106.15548 -759904.53 0 -759904.53 1813410.5 1170.9489 -334.13757 -518.34491 624.04106 10.698737 46.193554 116 132192 0 105.08576 -759904.56 0 -759904.56 1813410.5 1170.4826 -337.1558 -518.06956 625.54133 10.898898 45.869717 117 132192 0 104.88933 -759904.58 0 -759904.58 1813410.5 1170.2304 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640.60689 11.743551 30.859547 253 132192 0 90.667042 -759905.03 0 -759905.03 1813410.5 1158.9832 -369.51871 -517.46341 640.62147 11.750349 30.728184 254 132192 0 90.628513 -759905.03 0 -759905.03 1813410.5 1158.9597 -369.61723 -517.45696 640.65597 11.754215 30.553198 255 132192 0 90.502608 -759905.03 0 -759905.03 1813410.5 1158.8659 -369.89685 -517.46123 640.78035 11.807435 30.105377 256 132192 0 90.267203 -759905.03 0 -759905.03 1813410.5 1158.6867 -370.36809 -517.51696 641.03519 11.877344 29.345595 257 132192 0 90.10314 -759905.03 0 -759905.03 1813410.5 1158.5576 -370.69979 -517.54837 641.21932 11.925373 28.79727 258 132192 0 90.089102 -759905.03 0 -759905.03 1813410.5 1158.5419 -370.73559 -517.53903 641.23705 11.930533 28.722254 259 132192 0 90.091282 -759905.03 0 -759905.03 1813410.5 1158.5385 -370.73055 -517.53409 641.23473 11.920726 28.698389 260 132192 0 90.089957 -759905.03 0 -759905.03 1813410.5 1158.5334 -370.72533 -517.53819 641.23559 11.91403 28.679036 261 132192 0 90.087714 -759905.03 0 -759905.03 1813410.5 1158.5289 -370.72204 -517.54376 641.23718 11.908376 28.669254 262 132192 0 90.086727 -759905.03 0 -759905.03 1813410.5 1158.5271 -370.72161 -517.54533 641.2375 11.907803 28.671505 263 132192 0 90.084966 -759905.03 0 -759905.03 1813410.5 1158.5231 -370.72064 -517.54754 641.23804 11.9089 28.677905 264 132192 0 90.084163 -759905.03 0 -759905.03 1813410.5 1158.5171 -370.71732 -517.54732 641.23734 11.907093 28.686502 265 132192 0 90.083481 -759905.03 0 -759905.03 1813410.5 1158.5128 -370.71436 -517.54796 641.23634 11.906231 28.693733 266 132192 0 90.083321 -759905.03 0 -759905.03 1813410.5 1158.5133 -370.71414 -517.54918 641.23592 11.906741 28.694247 267 132192 0 90.083165 -759905.03 0 -759905.03 1813410.5 1158.5138 -370.71378 -517.5505 641.23533 11.906512 28.69506 268 132192 0 90.083136 -759905.03 0 -759905.03 1813410.5 1158.514 -370.71313 -517.55151 641.23425 11.90625 28.696156 269 132192 0 90.083098 -759905.03 0 -759905.03 1813410.5 1158.5141 -370.71119 -517.55363 641.23073 11.905073 28.699834 270 132192 0 90.082592 -759905.03 0 -759905.03 1813410.5 1158.5134 -370.70863 -517.55696 641.22446 11.903945 28.705898 271 132192 0 90.080728 -759905.03 0 -759905.03 1813410.5 1158.5115 -370.70663 -517.56267 641.21705 11.902957 28.712273 272 132192 0 90.077881 -759905.03 0 -759905.03 1813410.5 1158.5094 -370.71126 -517.56452 641.22065 11.904742 28.703626 273 132192 0 90.077019 -759905.03 0 -759905.03 1813410.5 1158.5085 -370.7135 -517.56398 641.22217 11.905216 28.69778 274 132192 0 90.077028 -759905.03 0 -759905.03 1813410.5 1158.5082 -370.71464 -517.56244 641.22279 11.905334 28.692676 275 132192 0 90.075168 -759905.03 0 -759905.03 1813410.5 1158.5065 -370.71912 -517.56191 641.22625 11.90618 28.678164 276 132192 0 90.072159 -759905.03 0 -759905.03 1813410.5 1158.5047 -370.72609 -517.56212 641.23141 11.906626 28.657924 277 132192 0 90.061125 -759905.03 0 -759905.03 1813410.5 1158.4977 -370.75037 -517.56397 641.24893 11.913077 28.588331 278 132192 0 90.049671 -759905.03 0 -759905.03 1813410.5 1158.4887 -370.7769 -517.5628 641.26768 11.919793 28.509692 279 132192 0 90.049204 -759905.03 0 -759905.03 1813410.5 1158.4874 -370.7794 -517.5604 641.26911 11.918885 28.501042 280 132192 0 90.049453 -759905.03 0 -759905.03 1813410.5 1158.4871 -370.77907 -517.55972 641.26828 11.918964 28.501866 281 132192 0 90.049353 -759905.03 0 -759905.03 1813410.5 1158.487 -370.77895 -517.56001 641.26688 11.918193 28.502843 282 132192 0 90.047841 -759905.03 0 -759905.03 1813410.5 1158.4868 -370.7791 -517.56414 641.25937 11.918089 28.508822 283 132192 0 90.046805 -759905.03 0 -759905.03 1813410.5 1158.4868 -370.77987 -517.56654 641.25807 11.919912 28.509054 284 132192 0 90.045181 -759905.03 0 -759905.03 1813410.5 1158.4869 -370.78188 -517.56947 641.25811 11.920707 28.504313 285 132192 0 90.044982 -759905.03 0 -759905.03 1813410.5 1158.4866 -370.7827 -517.56897 641.25862 11.919841 28.500884 286 132192 0 90.043931 -759905.03 0 -759905.03 1813410.5 1158.4852 -370.786 -517.56737 641.26093 11.92014 28.489104 287 132192 0 90.039444 -759905.03 0 -759905.03 1813410.5 1158.4813 -370.79561 -517.56739 641.26787 11.922226 28.458112 288 132192 0 90.030982 -759905.03 0 -759905.03 1813410.5 1158.4745 -370.81403 -517.56755 641.28111 11.925461 28.399691 289 132192 0 90.030264 -759905.03 0 -759905.03 1813410.5 1158.474 -370.81618 -517.56707 641.28233 11.925793 28.393555 290 132192 0 90.029062 -759905.03 0 -759905.03 1813410.5 1158.4739 -370.81848 -517.56823 641.28267 11.927809 28.389116 291 132192 0 90.028271 -759905.03 0 -759905.03 1813410.5 1158.4737 -370.81993 -517.56895 641.28295 11.928956 28.385701 292 132192 0 90.028278 -759905.03 0 -759905.03 1813410.5 1158.4735 -370.82007 -517.56861 641.2831 11.928571 28.384534 293 132192 0 90.028079 -759905.03 0 -759905.03 1813410.5 1158.4731 -370.82089 -517.56801 641.2835 11.928063 28.380389 294 132192 0 90.027726 -759905.03 0 -759905.03 1813410.5 1158.4729 -370.82182 -517.56792 641.28395 11.927922 28.376629 295 132192 0 90.027077 -759905.03 0 -759905.03 1813410.5 1158.4729 -370.82278 -517.56893 641.28435 11.928431 28.374774 296 132192 0 90.026009 -759905.03 0 -759905.03 1813410.5 1158.4726 -370.8245 -517.57007 641.28499 11.929058 28.370972 297 132192 0 90.022486 -759905.03 0 -759905.03 1813410.5 1158.4692 -370.83166 -517.57004 641.2878 11.930454 28.350643 298 132192 0 90.016233 -759905.03 0 -759905.03 1813410.5 1158.4646 -370.84463 -517.57128 641.29414 11.932265 28.313064 299 132192 0 90.003473 -759905.03 0 -759905.03 1813410.5 1158.4567 -370.87067 -517.57563 641.30571 11.939479 28.239858 300 132192 0 89.986185 -759905.03 0 -759905.03 1813410.5 1158.4465 -370.90556 -517.58235 641.32224 11.946304 28.138969 301 132192 0 89.97792 -759905.03 0 -759905.03 1813410.5 1158.4413 -370.92329 -517.58421 641.3311 11.947467 28.084601 302 132192 0 89.971645 -759905.03 0 -759905.03 1813410.5 1158.4368 -370.93841 -517.58347 641.33722 11.952175 28.039127 303 132192 0 89.960275 -759905.03 0 -759905.03 1813410.5 1158.4299 -370.96407 -517.58499 641.34956 11.960457 27.963876 304 132192 0 89.942839 -759905.03 0 -759905.03 1813410.5 1158.4196 -371.00123 -517.58989 641.36965 11.969498 27.854547 305 132192 0 89.92841 -759905.03 0 -759905.03 1813410.5 1158.4092 -371.03218 -517.59177 641.3864 11.977769 27.756185 306 132192 0 89.91172 -759905.03 0 -759905.03 1813410.5 1158.3968 -371.07048 -517.59118 641.40736 11.986332 27.627094 307 132192 0 89.900409 -759905.03 0 -759905.03 1813410.5 1158.3896 -371.09766 -517.59076 641.42257 11.991986 27.534002 308 132192 0 89.890771 -759905.03 0 -759905.03 1813410.5 1158.3844 -371.11661 -517.5955 641.43311 11.997448 27.472932 309 132192 0 89.884779 -759905.03 0 -759905.03 1813410.5 1158.3804 -371.12594 -517.6001 641.43891 11.998399 27.441374 310 132192 0 89.881885 -759905.03 0 -759905.03 1813410.5 1158.3769 -371.13188 -517.59932 641.44253 11.999484 27.419727 311 132192 0 89.881285 -759905.03 0 -759905.03 1813410.5 1158.3752 -371.13405 -517.59731 641.44361 11.999787 27.411008 312 132192 0 89.87825 -759905.03 0 -759905.03 1813410.5 1158.3721 -371.13803 -517.59929 641.44647 11.999172 27.395826 313 132192 0 89.874709 -759905.03 0 -759905.03 1813410.5 1158.369 -371.14297 -517.60186 641.44906 11.999492 27.378906 314 132192 0 89.873422 -759905.03 0 -759905.03 1813410.5 1158.3683 -371.14571 -517.60235 641.44962 11.999583 27.369527 315 132192 0 89.872724 -759905.03 0 -759905.03 1813410.5 1158.3684 -371.14752 -517.60272 641.45017 12.000264 27.363941 316 132192 0 89.8709 -759905.03 0 -759905.03 1813410.5 1158.3684 -371.15305 -517.60267 641.45154 12.002126 27.349848 317 132192 0 89.865742 -759905.03 0 -759905.03 1813410.5 1158.368 -371.16568 -517.6051 641.4556 12.006549 27.31771 318 132192 0 89.858046 -759905.03 0 -759905.03 1813410.5 1158.3663 -371.18475 -517.60739 641.46268 12.014404 27.264009 319 132192 0 89.849855 -759905.03 0 -759905.03 1813410.5 1158.3632 -371.20789 -517.60576 641.47002 12.022507 27.194667 320 132192 0 89.846986 -759905.03 0 -759905.03 1813410.5 1158.3619 -371.21418 -517.60676 641.47255 12.024035 27.170744 321 132192 0 89.84487 -759905.03 0 -759905.03 1813410.5 1158.3608 -371.21638 -517.60978 641.47509 12.024474 27.155533 322 132192 0 89.842416 -759905.03 0 -759905.03 1813410.5 1158.3566 -371.21861 -517.61078 641.47955 12.023686 27.124706 323 132192 0 89.838003 -759905.03 0 -759905.03 1813410.5 1158.3468 -371.22251 -517.61024 641.48902 12.021706 27.069148 324 132192 0 89.831983 -759905.03 0 -759905.03 1813410.5 1158.3356 -371.22793 -517.61174 641.50066 12.019278 27.004838 325 132192 0 89.830291 -759905.03 0 -759905.03 1813410.5 1158.3338 -371.23062 -517.61232 641.50308 12.019696 26.989462 326 132192 0 89.829647 -759905.03 0 -759905.03 1813410.5 1158.3352 -371.2336 -517.61269 641.50276 12.02146 26.987799 327 132192 0 89.828735 -759905.03 0 -759905.03 1813410.5 1158.3367 -371.23726 -517.61327 641.50246 12.022903 26.9848 328 132192 0 89.827416 -759905.03 0 -759905.03 1813410.5 1158.3393 -371.24498 -517.61212 641.50142 12.027022 26.97866 329 132192 0 89.826824 -759905.03 0 -759905.03 1813410.5 1158.3404 -371.24801 -517.61195 641.50115 12.02851 26.975906 330 132192 0 89.826623 -759905.03 0 -759905.03 1813410.5 1158.3406 -371.24827 -517.61251 641.50139 12.028458 26.974955 331 132192 0 89.826623 -759905.03 0 -759905.03 1813410.5 1158.3406 -371.24827 -517.61251 641.50139 12.028458 26.974955 Loop time of 488.203 on 2 procs for 331 steps with 132192 atoms 85.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -759886.409793566 -759905.029943739 -759905.029943739 Force two-norm initial, final = 3.9447883 0.0021327046 Force max component initial, final = 0.22088663 8.2696337e-05 Final line search alpha, max atom move = 0.001953125 1.6151628e-07 Iterations, force evaluations = 331 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.8 | 460.47 | 463.14 | 12.4 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 22.839 | 25.518 | 28.197 | 53.0 | 5.23 Output | 0.21889 | 0.23017 | 0.24146 | 2.4 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.987 | | | 0.41 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 50865 ave 50867 max 50863 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 6.62246e+06 ave 6.62477e+06 max 6.62015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 13244922 Ave neighs/atom = 100.19458 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 331 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) = 80.6 | 80.6 | 80.6 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 331 132192 0 89.826623 -759905.03 0 -759905.03 1813410.5 1158.3406 -371.24827 -517.61251 641.50139 12.028458 26.974955 332 132192 0 27.239781 -759905.19 0 -759905.19 1813452.7 784.98462 -279.27594 -423.98933 661.07399 -31.296203 -25.140101 333 132192 0 -0.83635596 -759905.32 0 -759905.32 1813471.5 435.60863 -155.92724 -282.19045 665.56646 117.35764 66.678765 334 132192 0 -4.7288534 -759905.36 0 -759905.36 1813474 273.49789 -88.79208 -198.89237 655.03745 -194.22529 -96.878038 335 132192 0 -8.2511495 -759905.43 0 -759905.43 1813476.2 -42.253335 42.376549 -24.876662 621.27734 -199.33591 -112.22696 336 132192 0 -6.639386 -759905.45 0 -759905.45 1813475.1 -40.018724 40.648092 -20.547527 610.34356 -15.519094 -15.359314 337 132192 0 6.1678441 -759905.49 0 -759905.49 1813466.2 27.539551 8.1973254 -17.233344 514.05599 128.09669 86.719684 338 132192 0 12.756314 -759905.53 0 -759905.53 1813461.6 79.402175 -20.887439 -20.245793 419.91436 -67.219195 -10.930013 339 132192 0 8.1486801 -759905.56 0 -759905.56 1813464.5 91.992286 -39.996126 -27.550119 329.08618 0.91012732 -9.8348725 340 132192 0 -21.90308 -759905.58 0 -759905.58 1813484.6 -46.690956 14.490728 -33.509011 254.83873 5.242684 66.195418 341 132192 0 -5.9192825 -759905.59 0 -759905.59 1813473.7 -41.101894 33.726619 -10.382573 213.32798 -54.067493 -81.035909 342 132192 0 10.13409 -759905.59 0 -759905.59 1813462.7 -26.863334 45.320551 11.945054 170.13285 -4.0669586 -117.39234 343 132192 0 9.929417 -759905.6 0 -759905.6 1813462.8 -16.516299 34.120668 12.183882 146.05989 55.269054 18.302069 344 132192 0 6.7646601 -759905.6 0 -759905.6 1813464.9 -10.8895 23.479879 7.7036006 133.74459 1.2414259 34.017826 345 132192 0 3.3770485 -759905.6 0 -759905.6 1813467.2 -8.7472725 15.87612 3.0022982 127.92519 -12.106389 -1.4739568 346 132192 0 -1.1986941 -759905.6 0 -759905.6 1813470.2 -3.7233944 3.872772 -3.7454599 115.50571 32.466688 1.2801796 347 132192 0 -14.7407 -759905.6 0 -759905.6 1813479.3 18.248382 -36.084006 -26.386476 66.340444 36.746939 -29.576895 348 132192 0 -10.967317 -759905.61 0 -759905.61 1813476.7 23.860799 -33.09482 -23.667931 54.904536 -23.884854 -24.978069 349 132192 0 -2.4031317 -759905.61 0 -759905.61 1813470.9 26.536569 -19.848202 -13.897763 44.37143 -17.077011 19.821264 350 132192 0 -0.30414802 -759905.61 0 -759905.61 1813469.5 23.936128 -14.421017 -10.427555 42.28615 3.0308938 19.279115 351 132192 0 0.029572542 -759905.61 0 -759905.61 1813469.2 20.091878 -11.138957 -8.864203 41.505601 -3.378449 1.5654219 352 132192 0 0.0060898547 -759905.61 0 -759905.61 1813469.3 12.832831 -6.2865717 -6.5279895 39.805831 8.3654822 1.2584391 353 132192 0 -0.033874985 -759905.61 0 -759905.61 1813469.3 0.82718763 1.7296078 -2.6584204 36.087492 -6.28577 -8.7187008 354 132192 0 -0.067709764 -759905.61 0 -759905.61 1813469.2 -16.956736 12.952277 3.8013298 27.632531 3.2349996 3.3711626 355 132192 0 -0.022482413 -759905.61 0 -759905.61 1813469.2 -20.780347 14.093534 6.6193657 17.304209 -7.9741307 -0.69718501 356 132192 0 0.030049735 -759905.61 0 -759905.61 1813469.1 -18.715449 11.044325 7.7612723 6.0949489 2.0768903 1.8887539 357 132192 0 0.019035782 -759905.61 0 -759905.61 1813469.1 -12.540382 6.7085939 5.888895 2.4470366 -2.3265102 -1.9746483 358 132192 0 0.0016228628 -759905.61 0 -759905.61 1813469.1 -6.8289197 3.1007744 3.7330138 0.57311251 3.8730949 1.7692344 359 132192 0 -0.013063244 -759905.61 0 -759905.61 1813469.1 -1.1300289 -0.32553142 1.4163705 -1.1053157 2.1178786 1.5279735 360 132192 0 -0.0090932014 -759905.61 0 -759905.61 1813469.1 -0.97665366 -0.2757288 1.2251028 -1.1091001 -0.80068055 -0.2123926 361 132192 0 -0.0090932014 -759905.61 0 -759905.61 1813469.1 -0.97665366 -0.2757288 1.2251028 -1.1091001 -0.80068055 -0.2123926 Loop time of 48.2162 on 2 procs for 30 steps with 132192 atoms 84.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -759905.02994374 -759905.608012327 -759905.608012327 Force two-norm initial, final = 1577.4122 4.9288759 Force max component initial, final = 1311.0585 4.4410784 Final line search alpha, max atom move = 5.8482357e-09 2.5972473e-08 Iterations, force evaluations = 30 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.593 | 44.785 | 44.978 | 2.9 | 92.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.0434 | 2.2764 | 2.5095 | 15.4 | 4.72 Output | 0.015644 | 0.015949 | 0.016255 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.139 | | | 2.36 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 50879 ave 50880 max 50878 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 6.61937e+06 ave 6.62819e+06 max 6.61055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 13238748 Ave neighs/atom = 100.14788 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:08:59