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 (214.08966 322.5079 64.486872) with tilt (0 -0.4054188 0) 2 by 2 by 1 MPI processor grid reading atoms ... 324576 atoms reading velocities ... 324576 velocities read_data CPU = 1.183 seconds Changing box ... triclinic box = (0 0 0) to (214.08966 322.5079 64.486872) with tilt (0 -0.4054188 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 = 49 73 15 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) = 92.31 | 92.8 | 93.09 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 324576 0 154.9981 -1865989.7 0 -1865989.7 4452535.2 613.78864 298.22254 -447.01689 182.95234 8.0924938 0.77202306 1 324576 0 158.74456 -1865995.3 0 -1865995.3 4452535.2 609.46383 289.86502 -423.09517 191.08936 5.0285381 2.4051431 2 324576 0 161.73992 -1865998.6 0 -1865998.6 4452535.2 602.47312 280.33421 -397.58758 196.74742 1.9407988 4.4053228 3 324576 0 159.72519 -1866000.7 0 -1866000.7 4452535.2 598.18643 272.11933 -391.13019 204.10221 -1.3191409 7.4222203 4 324576 0 156.2442 -1866001.7 0 -1866001.7 4452535.2 596.8896 269.54396 -397.70096 206.088 -2.2108042 8.6378719 5 324576 0 151.3968 -1866002.8 0 -1866002.8 4452535.2 590.67939 261.46323 -397.95222 210.10373 -5.6167429 11.608489 6 324576 0 146.74712 -1866003.6 0 -1866003.6 4452535.2 586.91829 255.95628 -402.63322 215.30879 -8.5752767 14.950651 7 324576 0 144.94249 -1866004.8 0 -1866004.8 4452535.2 577.93898 247.27812 -390.38964 224.28062 -13.554483 20.493897 8 324576 0 142.73233 -1866005.5 0 -1866005.5 4452535.2 569.9203 240.21539 -381.93871 234.70003 -18.442853 26.311972 9 324576 0 136.91045 -1866006.4 0 -1866006.4 4452535.2 560.70095 232.1144 -382.08402 245.13928 -26.687003 30.239485 10 324576 0 134.15696 -1866007.1 0 -1866007.1 4452535.2 556.00351 228.60286 -382.1355 248.02437 -30.727279 30.034888 11 324576 0 130.64361 -1866007.7 0 -1866007.7 4452535.2 551.28194 226.80271 -386.15383 251.63342 -35.276357 27.616252 12 324576 0 128.26521 -1866008.2 0 -1866008.2 4452535.2 544.29445 226.06223 -385.56104 256.2154 -38.901048 24.226231 13 324576 0 127.37455 -1866008.8 0 -1866008.8 4452535.2 540.05176 226.01937 -383.94748 258.08294 -40.080555 22.53276 14 324576 0 126.13815 -1866009.2 0 -1866009.2 4452535.2 535.3987 226.87257 -383.8568 261.06971 -41.307125 20.44397 15 324576 0 124.90411 -1866009.8 0 -1866009.8 4452535.2 526.25587 227.89218 -379.43571 266.37537 -43.263288 15.796852 16 324576 0 122.78757 -1866010.3 0 -1866010.3 4452535.2 520.29278 227.64509 -379.57517 270.58958 -44.964187 11.266864 17 324576 0 120.38091 -1866010.9 0 -1866010.9 4452535.2 516.13945 227.02368 -382.02039 273.64476 -46.865162 7.0199344 18 324576 0 118.09353 -1866011.3 0 -1866011.3 4452535.2 509.27511 226.68759 -381.68212 277.07421 -49.475141 0.68129607 19 324576 0 115.49028 -1866011.7 0 -1866011.7 4452535.2 502.41479 227.12441 -383.06835 282.82806 -51.352919 -5.5227203 20 324576 0 113.51707 -1866012.4 0 -1866012.4 4452535.2 494.93462 226.50442 -380.88783 290.12806 -52.292397 -11.056402 21 324576 0 112.63956 -1866013 0 -1866013 4452535.2 488.11542 225.22119 -375.41792 295.82441 -52.9889 -14.703546 22 324576 0 111.59562 -1866013.2 0 -1866013.2 4452535.2 485.70359 225.15441 -376.07113 297.23312 -53.036023 -15.403752 23 324576 0 110.25049 -1866013.4 0 -1866013.4 4452535.2 482.2079 225.327 -376.78345 300.138 -52.794324 -16.529569 24 324576 0 109.19562 -1866013.7 0 -1866013.7 4452535.2 476.19474 225.82405 -374.43192 305.14142 -52.385713 -19.692715 25 324576 0 106.02998 -1866014.5 0 -1866014.5 4452535.2 459.86853 226.91786 -368.69644 320.00064 -52.536474 -28.826582 26 324576 0 102.55514 -1866015.3 0 -1866015.3 4452535.2 443.93253 226.28782 -362.55493 334.45678 -53.595525 -37.825711 27 324576 0 94.819607 -1866016.3 0 -1866016.3 4452535.2 419.07554 221.34593 -355.96264 362.81429 -56.382094 -52.184933 28 324576 0 91.320586 -1866016.7 0 -1866016.7 4452535.2 408.97147 216.59916 -351.60887 377.94707 -57.265268 -56.197534 29 324576 0 90.159814 -1866017.4 0 -1866017.4 4452535.2 406.01238 216.38451 -351.91745 380.01338 -56.788562 -56.675747 30 324576 0 89.727446 -1866017.7 0 -1866017.7 4452535.2 403.86802 216.87421 -351.55988 381.41307 -56.3354 -57.114793 31 324576 0 89.181643 -1866018 0 -1866018 4452535.2 401.69004 217.55201 -351.69712 382.4892 -56.206506 -57.362026 32 324576 0 88.706365 -1866018.2 0 -1866018.2 4452535.2 399.2483 218.44123 -351.57043 383.93302 -55.860237 -57.364435 33 324576 0 87.729052 -1866018.5 0 -1866018.5 4452535.2 393.6595 219.81485 -350.28719 387.49993 -54.779753 -57.714375 34 324576 0 86.538932 -1866018.7 0 -1866018.7 4452535.2 387.19408 221.22598 -348.80327 392.61607 -53.5831 -57.849959 35 324576 0 86.013589 -1866018.9 0 -1866018.9 4452535.2 385.62832 221.2513 -348.83885 393.91511 -53.329447 -57.644849 36 324576 0 85.833388 -1866019 0 -1866019 4452535.2 384.99214 221.09069 -348.58266 394.36594 -53.229154 -57.539998 37 324576 0 85.613404 -1866019.1 0 -1866019.1 4452535.2 384.39927 220.75009 -348.30915 395.28157 -52.87888 -57.416603 38 324576 0 85.026989 -1866019.2 0 -1866019.2 4452535.2 382.87949 219.2859 -347.08442 398.02751 -51.682138 -57.320876 39 324576 0 84.620678 -1866019.3 0 -1866019.3 4452535.2 381.92799 218.16091 -346.22686 399.99311 -50.770955 -57.174838 40 324576 0 84.320955 -1866019.4 0 -1866019.4 4452535.2 381.12392 218.04601 -346.20706 400.62964 -50.428902 -57.044876 41 324576 0 83.934454 -1866019.5 0 -1866019.5 4452535.2 379.84159 217.86017 -345.8984 401.71907 -49.739974 -57.018752 42 324576 0 83.549686 -1866019.6 0 -1866019.6 4452535.2 378.6209 217.60452 -345.57636 403.04564 -48.938833 -57.014705 43 324576 0 83.325358 -1866019.6 0 -1866019.6 4452535.2 377.80242 217.59703 -345.42338 404.05402 -48.452383 -56.943788 44 324576 0 82.778216 -1866019.7 0 -1866019.7 4452535.2 374.67953 217.53424 -343.87912 407.27063 -46.823407 -56.717599 45 324576 0 81.984413 -1866019.8 0 -1866019.8 4452535.2 371.46102 217.21447 -342.72225 411.13263 -44.9451 -56.372375 46 324576 0 81.484822 -1866019.9 0 -1866019.9 4452535.2 370.58104 216.88392 -343.0105 412.34374 -44.422291 -56.158394 47 324576 0 81.163996 -1866020 0 -1866020 4452535.2 369.25281 216.43629 -342.19711 413.58283 -43.66971 -55.989691 48 324576 0 80.979371 -1866020 0 -1866020 4452535.2 368.55392 216.09442 -341.71023 414.51745 -43.084995 -55.875808 49 324576 0 80.740995 -1866020.1 0 -1866020.1 4452535.2 368.12596 215.86971 -341.77269 415.22191 -42.699699 -55.853205 50 324576 0 80.648377 -1866020.1 0 -1866020.1 4452535.2 367.52092 215.77757 -341.35336 415.68775 -42.431413 -55.831605 51 324576 0 80.259204 -1866020.2 0 -1866020.2 4452535.2 366.78414 215.58242 -341.58895 416.93729 -41.878214 -55.680593 52 324576 0 79.327838 -1866020.2 0 -1866020.2 4452535.2 363.75498 214.80612 -340.57758 421.00134 -39.818657 -55.350079 53 324576 0 78.406595 -1866020.4 0 -1866020.4 4452535.2 358.80415 213.2219 -336.80626 426.81427 -36.473189 -54.866839 54 324576 0 74.440165 -1866020.7 0 -1866020.7 4452535.2 346.73719 207.57899 -330.99568 444.88647 -26.81561 -52.610806 55 324576 0 71.178946 -1866021.1 0 -1866021.1 4452535.2 339.10475 203.64325 -329.21117 455.96288 -21.1353 -51.113895 56 324576 0 69.588558 -1866021.3 0 -1866021.3 4452535.2 333.84447 201.726 -326.8048 461.56317 -18.062356 -50.358468 57 324576 0 67.908854 -1866021.4 0 -1866021.4 4452535.2 329.86236 200.20865 -326.34445 467.00381 -15.244032 -49.849087 58 324576 0 67.575895 -1866021.5 0 -1866021.5 4452535.2 329.17006 199.9838 -326.42618 468.02277 -14.74742 -49.854489 59 324576 0 67.744578 -1866021.5 0 -1866021.5 4452535.2 328.99226 200.21175 -325.97028 467.8482 -14.767384 -49.941759 60 324576 0 67.714784 -1866021.6 0 -1866021.6 4452535.2 329.10552 200.40352 -326.36468 467.78355 -14.805021 -50.077725 61 324576 0 67.860076 -1866021.6 0 -1866021.6 4452535.2 328.79026 200.90593 -326.11597 467.29247 -14.813149 -50.349979 62 324576 0 67.859452 -1866021.6 0 -1866021.6 4452535.2 328.81344 201.29976 -326.53484 466.86859 -14.776934 -50.556289 63 324576 0 67.777855 -1866021.7 0 -1866021.7 4452535.2 329.06483 201.35162 -327.08288 466.34495 -14.636919 -50.594844 64 324576 0 67.869953 -1866021.7 0 -1866021.7 4452535.2 329.20141 201.29491 -326.88645 465.4586 -14.479123 -50.548929 65 324576 0 67.906727 -1866021.8 0 -1866021.8 4452535.2 330.15781 200.95157 -327.38921 464.12641 -14.532892 -50.44343 66 324576 0 67.963979 -1866021.8 0 -1866021.8 4452535.2 330.93379 200.70643 -327.74828 463.29812 -14.705026 -50.544616 67 324576 0 68.129394 -1866021.9 0 -1866021.9 4452535.2 331.41276 200.54357 -327.56814 462.61191 -14.890762 -50.546341 68 324576 0 68.117192 -1866021.9 0 -1866021.9 4452535.2 332.13944 200.28802 -328.07588 462.0155 -15.169944 -50.551546 69 324576 0 68.170356 -1866021.9 0 -1866021.9 4452535.2 332.77609 200.03249 -328.29752 461.32117 -15.442454 -50.54216 70 324576 0 68.230202 -1866022 0 -1866022 4452535.2 332.73809 199.9741 -328.02159 461.09068 -15.477276 -50.507158 71 324576 0 68.226757 -1866022 0 -1866022 4452535.2 332.8065 199.91808 -328.04431 460.77608 -15.486526 -50.331314 72 324576 0 68.198891 -1866022 0 -1866022 4452535.2 332.85922 199.89249 -328.15504 460.61828 -15.500876 -50.270126 73 324576 0 68.191516 -1866022 0 -1866022 4452535.2 332.85175 199.9273 -328.20451 460.5479 -15.530421 -50.303566 74 324576 0 68.192351 -1866022 0 -1866022 4452535.2 332.91502 199.97696 -328.31493 460.45297 -15.564129 -50.325295 75 324576 0 68.248155 -1866022 0 -1866022 4452535.2 332.95454 200.05945 -328.26953 460.16662 -15.603748 -50.343934 76 324576 0 68.347363 -1866022.1 0 -1866022.1 4452535.2 333.31546 200.27536 -328.54873 459.05291 -15.6977 -50.344409 77 324576 0 68.266911 -1866022.1 0 -1866022.1 4452535.2 333.67859 200.25773 -329.13559 458.25617 -15.681209 -50.226736 78 324576 0 68.250861 -1866022.2 0 -1866022.2 4452535.2 333.76687 200.12713 -329.14142 457.59383 -15.562627 -50.091437 79 324576 0 68.172674 -1866022.2 0 -1866022.2 4452535.2 334.1391 199.6639 -329.28498 456.40773 -15.185004 -49.785617 80 324576 0 67.9909 -1866022.3 0 -1866022.3 4452535.2 334.9 199.06281 -329.99011 455.12974 -14.766012 -49.481398 81 324576 0 67.872426 -1866022.3 0 -1866022.3 4452535.2 335.27424 198.67647 -330.33344 454.26832 -14.574022 -49.42419 82 324576 0 67.851949 -1866022.4 0 -1866022.4 4452535.2 335.46796 198.50927 -330.42139 453.86469 -14.527125 -49.504381 83 324576 0 67.869193 -1866022.5 0 -1866022.5 4452535.2 335.61107 198.44701 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66.774725 -1866022.6 0 -1866022.6 4452535.2 333.53211 195.9923 -329.20023 457.48901 -12.797047 -49.788419 93 324576 0 65.900126 -1866022.7 0 -1866022.7 4452535.2 331.8779 194.13803 -328.31555 460.30885 -11.590193 -49.846854 94 324576 0 64.675236 -1866022.8 0 -1866022.8 4452535.2 329.64124 191.60026 -327.21579 463.90136 -9.9829524 -49.813424 95 324576 0 64.048781 -1866022.9 0 -1866022.9 4452535.2 328.56005 190.48301 -326.89672 465.2248 -9.4005108 -49.707819 96 324576 0 63.953457 -1866023 0 -1866023 4452535.2 328.35339 190.33996 -326.83298 465.23592 -9.4125815 -49.531255 97 324576 0 63.894528 -1866023 0 -1866023 4452535.2 328.32118 190.2856 -326.9232 465.05984 -9.5363807 -49.428 98 324576 0 63.873789 -1866023 0 -1866023 4452535.2 328.36513 190.30381 -327.04757 464.71839 -9.7558229 -49.315805 99 324576 0 63.930002 -1866023.1 0 -1866023.1 4452535.2 328.44208 190.52676 -327.17883 464.23354 -10.095728 -49.211155 100 324576 0 64.025809 -1866023.1 0 -1866023.1 4452535.2 328.87904 191.09303 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109 324576 0 63.674719 -1866023.2 0 -1866023.2 4452535.2 328.67288 190.25881 -327.90753 461.8114 -8.4713131 -48.716757 110 324576 0 63.411154 -1866023.3 0 -1866023.3 4452535.2 328.58491 189.76415 -328.1156 461.71819 -7.5401984 -48.704073 111 324576 0 63.207011 -1866023.3 0 -1866023.3 4452535.2 328.50356 189.34434 -328.22687 461.64428 -6.7657942 -48.620612 112 324576 0 63.094047 -1866023.4 0 -1866023.4 4452535.2 328.43512 189.08796 -328.24094 461.59542 -6.2907939 -48.489536 113 324576 0 62.968984 -1866023.4 0 -1866023.4 4452535.2 328.40506 188.90415 -328.40225 461.5844 -6.1850406 -48.490996 114 324576 0 62.847388 -1866023.4 0 -1866023.4 4452535.2 328.37814 188.64948 -328.48545 461.57496 -6.1665996 -48.379335 115 324576 0 62.776245 -1866023.5 0 -1866023.5 4452535.2 328.31138 188.37706 -328.35971 461.58163 -6.205785 -48.149406 116 324576 0 62.664132 -1866023.5 0 -1866023.5 4452535.2 328.23572 188.08132 -328.32464 461.63191 -6.2889954 -48.033254 117 324576 0 62.509063 -1866023.5 0 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370 324576 0 50.133543 -1866024.8 0 -1866024.8 4452535.2 315.22607 161.69936 -326.5248 476.69494 8.7619432 -44.059049 371 324576 0 50.131651 -1866024.8 0 -1866024.8 4452535.2 315.22235 161.69666 -326.52406 476.69699 8.757521 -44.061427 372 324576 0 50.130146 -1866024.8 0 -1866024.8 4452535.2 315.22285 161.69467 -326.52708 476.69718 8.7569314 -44.061098 373 324576 0 50.128889 -1866024.8 0 -1866024.8 4452535.2 315.22169 161.69099 -326.52601 476.69701 8.7560569 -44.061342 374 324576 0 50.127774 -1866024.8 0 -1866024.8 4452535.2 315.22276 161.68839 -326.52782 476.69893 8.7559055 -44.060629 375 324576 0 50.127415 -1866024.8 0 -1866024.8 4452535.2 315.22115 161.68498 -326.52389 476.69866 8.7549573 -44.061454 376 324576 0 50.122454 -1866024.8 0 -1866024.8 4452535.2 315.21846 161.66799 -326.51909 476.70154 8.7500942 -44.063258 377 324576 0 50.1112 -1866024.8 0 -1866024.8 4452535.2 315.21844 161.64287 -326.52771 476.71151 8.7419973 -44.063009 378 324576 0 50.086428 -1866024.8 0 -1866024.8 4452535.2 315.20252 161.59063 -326.53386 476.73102 8.7187557 -44.066746 379 324576 0 50.060592 -1866024.8 0 -1866024.8 4452535.2 315.18139 161.53619 -326.53581 476.75121 8.6926688 -44.075194 380 324576 0 50.047881 -1866024.8 0 -1866024.8 4452535.2 315.17668 161.5125 -326.54553 476.7658 8.6797459 -44.078507 381 324576 0 50.04645 -1866024.8 0 -1866024.8 4452535.2 315.16701 161.50662 -326.53428 476.76726 8.6726635 -44.083269 382 324576 0 50.041154 -1866024.8 0 -1866024.8 4452535.2 315.16123 161.49965 -326.53742 476.77373 8.6637679 -44.087133 383 324576 0 50.036101 -1866024.8 0 -1866024.8 4452535.2 315.16024 161.49532 -326.54725 476.7795 8.6582726 -44.088654 384 324576 0 50.035188 -1866024.8 0 -1866024.8 4452535.2 315.1565 161.49394 -326.54488 476.78028 8.6553449 -44.090425 385 324576 0 50.035916 -1866024.8 0 -1866024.8 4452535.2 315.15543 161.49423 -326.54192 476.77964 8.6554111 -44.090499 386 324576 0 50.035268 -1866024.8 0 -1866024.8 4452535.2 315.15681 161.49315 -326.54415 476.78103 8.655562 -44.089617 387 324576 0 50.034913 -1866024.8 0 -1866024.8 4452535.2 315.15561 161.49101 -326.54188 476.78156 8.6551474 -44.090032 388 324576 0 50.033149 -1866024.8 0 -1866024.8 4452535.2 315.15289 161.48751 -326.54095 476.7832 8.6530519 -44.091385 389 324576 0 50.030353 -1866024.8 0 -1866024.8 4452535.2 315.15254 161.48336 -326.54485 476.78693 8.6507652 -44.09109 390 324576 0 50.02822 -1866024.8 0 -1866024.8 4452535.2 315.14983 161.47722 -326.54239 476.79094 8.6468202 -44.091159 391 324576 0 50.027046 -1866024.8 0 -1866024.8 4452535.2 315.14497 161.47237 -326.5362 476.79341 8.6431636 -44.094198 392 324576 0 50.023407 -1866024.8 0 -1866024.8 4452535.2 315.14373 161.46764 -326.54115 476.79909 8.6399777 -44.095138 393 324576 0 50.021056 -1866024.8 0 -1866024.8 4452535.2 315.14142 161.46466 -326.54291 476.80171 8.6373877 -44.095331 394 324576 0 50.020194 -1866024.8 0 -1866024.8 4452535.2 315.13892 161.46211 -326.54044 476.80217 8.634634 -44.096925 395 324576 0 50.015892 -1866024.8 0 -1866024.8 4452535.2 315.13472 161.453 -326.54005 476.80856 8.626244 -44.099002 396 324576 0 50.000074 -1866024.8 0 -1866024.8 4452535.2 315.11871 161.42102 -326.53951 476.83418 8.5996197 -44.10509 397 324576 0 49.986778 -1866024.8 0 -1866024.8 4452535.2 315.10081 161.39342 -326.5339 476.85055 8.57901 -44.114797 398 324576 0 49.954648 -1866024.8 0 -1866024.8 4452535.2 315.08177 161.33863 -326.55646 476.88516 8.5450778 -44.124768 399 324576 0 49.893404 -1866024.8 0 -1866024.8 4452535.2 315.03128 161.21868 -326.56974 476.95464 8.4687537 -44.148015 400 324576 0 49.854694 -1866024.8 0 -1866024.8 4452535.2 314.98564 161.127 -326.54857 477.00752 8.4060711 -44.166842 401 324576 0 49.839772 -1866024.8 0 -1866024.8 4452535.2 314.97726 161.09283 -326.55078 477.03162 8.3840313 -44.168991 402 324576 0 49.828539 -1866024.8 0 -1866024.8 4452535.2 314.96468 161.06521 -326.54427 477.04248 8.3666618 -44.174376 403 324576 0 49.82456 -1866024.8 0 -1866024.8 4452535.2 314.96509 161.06082 -326.55222 477.04455 8.3644843 -44.175009 404 324576 0 49.824451 -1866024.8 0 -1866024.8 4452535.2 314.96431 161.06036 -326.55132 477.04403 8.3636867 -44.175934 405 324576 0 49.825308 -1866024.8 0 -1866024.8 4452535.2 314.96448 161.06134 -326.5499 477.04312 8.3632721 -44.176503 406 324576 0 49.825605 -1866024.8 0 -1866024.8 4452535.2 314.965 161.06241 -326.55059 477.04108 8.3616626 -44.176726 407 324576 0 49.825631 -1866024.8 0 -1866024.8 4452535.2 314.96538 161.06296 -326.55144 477.03916 8.3601339 -44.177455 408 324576 0 49.825435 -1866024.8 0 -1866024.8 4452535.2 314.96544 161.06265 -326.55178 477.03884 8.3598553 -44.177957 409 324576 0 49.824851 -1866024.8 0 -1866024.8 4452535.2 314.96618 161.06196 -326.55359 477.03769 8.3589225 -44.178293 410 324576 0 49.824759 -1866024.8 0 -1866024.8 4452535.2 314.96643 161.06182 -326.55397 477.03726 8.3586525 -44.178411 411 324576 0 49.82506 -1866024.8 0 -1866024.8 4452535.2 314.96662 161.06203 -326.55347 477.0367 8.3585575 -44.178505 412 324576 0 49.825539 -1866024.8 0 -1866024.8 4452535.2 314.96717 161.06238 -326.55294 477.03549 8.3581769 -44.178408 413 324576 0 49.82551 -1866024.8 0 -1866024.8 4452535.2 314.96723 161.06234 -326.55305 477.03541 8.3581071 -44.178419 414 324576 0 49.825432 -1866024.8 0 -1866024.8 4452535.2 314.96731 161.06225 -326.55327 477.0353 8.357994 -44.178453 415 324576 0 49.824573 -1866024.8 0 -1866024.8 4452535.2 314.96853 161.0611 -326.55591 477.03336 8.3562976 -44.179044 416 324576 0 49.823815 -1866024.8 0 -1866024.8 4452535.2 314.97239 161.05918 -326.56012 477.02598 8.3513628 -44.180518 417 324576 0 49.824956 -1866024.8 0 -1866024.8 4452535.2 314.98312 161.05732 -326.56557 477.00611 8.3394617 -44.182424 418 324576 0 49.825856 -1866024.8 0 -1866024.8 4452535.2 314.99145 161.0556 -326.56948 476.99052 8.3298 -44.184956 419 324576 0 49.824561 -1866024.8 0 -1866024.8 4452535.2 315.00201 161.05052 -326.57885 476.96921 8.31382 -44.188993 420 324576 0 49.822061 -1866024.8 0 -1866024.8 4452535.2 315.01545 161.04347 -326.59274 476.94463 8.2936363 -44.193155 421 324576 0 49.822647 -1866024.8 0 -1866024.8 4452535.2 315.01685 161.04295 -326.59185 476.94289 8.291399 -44.193739 422 324576 0 49.822829 -1866024.8 0 -1866024.8 4452535.2 315.01704 161.04239 -326.59094 476.94262 8.2900578 -44.194102 423 324576 0 49.822418 -1866024.8 0 -1866024.8 4452535.2 315.01651 161.04181 -326.59107 476.9434 8.2896534 -44.194205 424 324576 0 49.821183 -1866024.8 0 -1866024.8 4452535.2 315.01483 161.04027 -326.59155 476.94664 8.2888775 -44.194237 425 324576 0 49.81925 -1866024.8 0 -1866024.8 4452535.2 315.01121 161.0374 -326.59086 476.95315 8.2872409 -44.194307 426 324576 0 49.819021 -1866024.8 0 -1866024.8 4452535.2 315.00889 161.036 -326.58783 476.95747 8.2862006 -44.194787 427 324576 0 49.818962 -1866024.8 0 -1866024.8 4452535.2 315.00846 161.0357 -326.58728 476.95854 8.2859489 -44.194991 428 324576 0 49.817862 -1866024.8 0 -1866024.8 4452535.2 315.00463 161.03344 -326.58449 476.96546 8.2837061 -44.19596 429 324576 0 49.809703 -1866024.8 0 -1866024.8 4452535.2 314.98382 161.01982 -326.57453 477.00002 8.2715113 -44.201199 430 324576 0 49.799708 -1866024.8 0 -1866024.8 4452535.2 314.95997 161.00373 -326.56458 477.04068 8.257087 -44.20652 431 324576 0 49.798455 -1866024.8 0 -1866024.8 4452535.2 314.95817 161.00211 -326.56492 477.04486 8.2553744 -44.206362 432 324576 0 49.797656 -1866024.8 0 -1866024.8 4452535.2 314.9567 161.0009 -326.56463 477.04718 8.2534217 -44.206931 433 324576 0 49.797654 -1866024.8 0 -1866024.8 4452535.2 314.9563 161.00077 -326.5641 477.04707 8.252714 -44.207239 434 324576 0 49.797662 -1866024.8 0 -1866024.8 4452535.2 314.95656 161.00081 -326.56439 477.04665 8.2519706 -44.207244 435 324576 0 49.797698 -1866024.8 0 -1866024.8 4452535.2 314.95668 161.00083 -326.56442 477.04619 8.2513243 -44.20751 436 324576 0 49.797673 -1866024.8 0 -1866024.8 4452535.2 314.95674 161.00081 -326.56453 477.04576 8.2506921 -44.207802 437 324576 0 49.797259 -1866024.8 0 -1866024.8 4452535.2 314.95766 161.00069 -326.56658 477.04385 8.2473111 -44.208058 438 324576 0 49.79702 -1866024.8 0 -1866024.8 4452535.2 314.95828 161.00058 -326.56781 477.04201 8.2444086 -44.208614 439 324576 0 49.797153 -1866024.8 0 -1866024.8 4452535.2 314.95828 161.00046 -326.56728 477.04029 8.2425395 -44.209807 440 324576 0 49.797189 -1866024.8 0 -1866024.8 4452535.2 314.95861 161.00021 -326.56725 477.03895 8.2409693 -44.210521 441 324576 0 49.797189 -1866024.8 0 -1866024.8 4452535.2 314.95861 161.00021 -326.56725 477.03895 8.2409693 -44.210521 Loop time of 656.609 on 4 procs for 441 steps with 324576 atoms 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1865989.66023751 -1866024.78625206 -1866024.78625206 Force two-norm initial, final = 8.3807898 0.0049391685 Force max component initial, final = 0.36181294 0.00022625822 Final line search alpha, max atom move = 0.00024414062 5.5238822e-08 Iterations, force evaluations = 441 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 641.11 | 646.1 | 651.93 | 15.3 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.7849 | 8.6238 | 13.604 | 132.3 | 1.31 Output | 0.31568 | 0.31828 | 0.326 | 0.8 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.569 | | | 0.24 Nlocal: 81144 ave 81888 max 80400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 53239.8 ave 53985 max 52498 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 8.12264e+06 ave 8.21146e+06 max 8.03057e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 32490552 Ave neighs/atom = 100.10152 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 441 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) = 93.07 | 93.08 | 93.09 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 441 324576 0 49.797189 -1866024.8 0 -1866024.8 4452535.2 314.95861 161.00021 -326.56725 477.03895 8.2409693 -44.210521 442 324576 0 -73.036811 -1866024.9 0 -1866024.9 4452738.9 -46.845064 -94.152253 -78.113116 458.21597 -23.922451 181.01745 443 324576 0 -67.86368 -1866025 0 -1866025 4452730 -189.7703 -158.2098 144.38906 411.73266 -29.8718 -103.79941 444 324576 0 -1.5449828 -1866025 0 -1866025 4452619.6 -173.27223 -99.029384 267.66667 335.30242 136.02974 -46.402437 445 324576 0 57.339318 -1866025.1 0 -1866025.1 4452521.6 -123.51441 -25.645365 321.17773 247.46543 29.041833 -18.609851 446 324576 0 -14.567643 -1866025.1 0 -1866025.1 4452640.9 -97.106512 -47.315354 100.71894 197.50164 -118.65307 -7.1320484 447 324576 0 -71.39489 -1866025.2 0 -1866025.2 4452735.2 -50.933357 -52.455128 -110.79619 141.97906 -7.5069146 74.313629 448 324576 0 -47.77102 -1866025.2 0 -1866025.2 4452696 -13.058294 -24.675517 -105.57925 129.59081 8.143454 13.368214 449 324576 0 -2.2767472 -1866025.2 0 -1866025.2 4452620.4 22.052048 10.182902 -39.065191 124.28599 -32.228411 -24.708472 450 324576 0 35.068122 -1866025.2 0 -1866025.2 4452558.4 47.731415 36.454578 21.018373 117.06297 0.7915073 -15.243187 451 324576 0 0.83587869 -1866025.2 0 -1866025.2 4452615.2 8.7463146 -0.036168043 -6.2025105 107.13972 10.109723 24.037446 452 324576 0 -18.450407 -1866025.2 0 -1866025.2 4452647.2 -13.733971 -20.296903 -21.320346 96.998303 -20.952403 2.853996 453 324576 0 -31.768427 -1866025.2 0 -1866025.2 4452669.2 -32.175699 -34.331398 -28.798185 76.213927 7.2433791 -13.766873 454 324576 0 22.533489 -1866025.2 0 -1866025.2 4452578.9 19.020914 21.794642 26.78491 32.510908 -9.5271679 16.047289 455 324576 0 30.03564 -1866025.2 0 -1866025.2 4452566.4 26.553069 30.411629 33.142223 10.352777 8.6116 9.8951233 456 324576 0 21.478728 -1866025.2 0 -1866025.2 4452580.6 18.641693 22.058845 23.735646 4.7161952 -1.7826329 -2.8167467 457 324576 0 9.9169509 -1866025.2 0 -1866025.2 4452599.7 7.7652124 10.371557 11.614083 3.9625226 2.1228421 0.53992054 458 324576 0 4.5485683 -1866025.2 0 -1866025.2 4452608.7 2.9577206 4.8853645 5.8026198 3.6980623 -3.0548842 -1.4662005 459 324576 0 -0.65434018 -1866025.2 0 -1866025.2 4452617.3 -1.6176293 -0.45687321 0.11148194 3.3556542 -0.54026297 0.090595722 460 324576 0 -0.27395458 -1866025.2 0 -1866025.2 4452616.7 -0.96690661 -0.1316886 0.27673146 3.1591392 0.80653858 0.33653017 461 324576 0 -0.18068692 -1866025.2 0 -1866025.2 4452616.5 -0.795645 -0.053807861 0.30739211 3.1008114 0.83520198 0.27540743 462 324576 0 -0.18068692 -1866025.2 0 -1866025.2 4452616.5 -0.795645 -0.053807861 0.30739211 3.1008114 0.83520198 0.27540743 Loop time of 42.1745 on 4 procs for 21 steps with 324576 atoms 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1866024.78625205 -1866025.19565378 -1866025.19565378 Force two-norm initial, final = 1656.485 13.40204 Force max component initial, final = 907.54806 11.609951 Final line search alpha, max atom move = 6.5825882e-11 7.6423524e-10 Iterations, force evaluations = 21 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.241 | 40.537 | 40.722 | 3.1 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17784 | 0.36345 | 0.65863 | 33.0 | 0.86 Output | 0.013389 | 0.013512 | 0.013809 | 0.1 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.261 | | | 2.99 Nlocal: 81144 ave 81696 max 80592 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 53241.2 ave 53816 max 52663 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 8.12082e+06 ave 8.18126e+06 max 8.0437e+06 min Histogram: 1 0 0 1 0 0 0 0 0 2 Total # of neighbors = 32483280 Ave neighs/atom = 100.07912 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:11:41