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 (232.70545 348.83508 69.86099) with tilt (0 -0.40406863 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms reading velocities ... 413400 velocities read_data CPU = 1.512 seconds Changing box ... triclinic box = (0 0 0) to (232.70545 348.83508 69.86099) with tilt (0 -0.40406863 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 = 53 79 16 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) = 114.3 | 114.7 | 115.1 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 413400 0 139.34477 -2376698.6 0 -2376698.6 5671023.3 528.77291 259.75631 -370.4949 158.80577 4.3072543 2.3308862 1 413400 0 134.22876 -2376702.3 0 -2376702.3 5671023.3 522.25886 247.61291 -367.18549 168.37309 1.7948975 4.3473217 2 413400 0 134.29025 -2376706.3 0 -2376706.3 5671023.3 516.33302 238.2966 -351.75886 176.32681 -1.2156826 6.3624264 3 413400 0 134.38415 -2376708 0 -2376708 5671023.3 511.79934 232.77446 -341.42133 179.33468 -4.19789 8.772144 4 413400 0 131.25773 -2376709.4 0 -2376709.4 5671023.3 508.11331 227.58571 -341.92583 183.92407 -7.3889936 11.518164 5 413400 0 128.32762 -2376710.4 0 -2376710.4 5671023.3 504.30879 222.61276 -341.93871 187.80851 -9.3434218 13.453355 6 413400 0 124.13345 -2376711.4 0 -2376711.4 5671023.3 499.00729 216.86691 -343.47387 195.28222 -12.516051 17.661037 7 413400 0 121.52577 -2376712.1 0 -2376712.1 5671023.3 491.69193 211.74799 -338.86263 202.41418 -16.296284 21.711316 8 413400 0 116.90654 -2376713.1 0 -2376713.1 5671023.3 480.89931 204.50533 -334.68503 211.82028 -22.952939 24.679873 9 413400 0 111.56512 -2376714.1 0 -2376714.1 5671023.3 471.0168 196.00735 -332.32877 221.72117 -29.715415 26.070909 10 413400 0 109.48139 -2376715.1 0 -2376715.1 5671023.3 466.98453 193.09003 -331.63041 224.50252 -31.73227 25.555945 11 413400 0 107.08502 -2376715.9 0 -2376715.9 5671023.3 463.42794 191.89941 -334.07229 227.01448 -32.924995 23.66781 12 413400 0 105.94978 -2376716.6 0 -2376716.6 5671023.3 459.32861 191.52328 -333.00254 228.83203 -33.636856 21.304377 13 413400 0 104.77973 -2376717.2 0 -2376717.2 5671023.3 455.50212 190.82649 -331.98941 231.45682 -33.897216 18.391636 14 413400 0 103.47574 -2376717.6 0 -2376717.6 5671023.3 453.92167 189.724 -333.21844 233.5023 -33.700531 17.489359 15 413400 0 102.59275 -2376717.8 0 -2376717.8 5671023.3 451.61089 188.78159 -332.61425 235.32007 -33.418338 16.491454 16 413400 0 102.16114 -2376718.2 0 -2376718.2 5671023.3 449.39743 188.49543 -331.40946 236.15347 -33.158403 15.822716 17 413400 0 101.08002 -2376718.5 0 -2376718.5 5671023.3 446.9231 188.27177 -331.9548 238.14154 -32.420032 14.736533 18 413400 0 98.111837 -2376719.4 0 -2376719.4 5671023.3 438.82911 184.19149 -328.68509 246.62372 -28.918132 13.711747 19 413400 0 96.274312 -2376719.9 0 -2376719.9 5671023.3 435.71223 179.48553 -326.37482 252.38103 -26.769181 15.16982 20 413400 0 94.830967 -2376720.2 0 -2376720.2 5671023.3 434.14576 177.06499 -326.71784 255.55076 -25.939284 15.274622 21 413400 0 94.409162 -2376720.6 0 -2376720.6 5671023.3 432.21786 176.56075 -325.55112 256.15599 -25.541799 15.024606 22 413400 0 94.048658 -2376720.8 0 -2376720.8 5671023.3 430.51786 175.79671 -324.16859 257.30032 -24.692837 15.343978 23 413400 0 93.400458 -2376721 0 -2376721 5671023.3 429.28174 174.40865 -323.48902 259.28817 -23.312798 16.285512 24 413400 0 93.088973 -2376721.1 0 -2376721.1 5671023.3 429.0822 173.87006 -323.68534 259.85362 -22.766195 16.606417 25 413400 0 92.630826 -2376721.3 0 -2376721.3 5671023.3 428.87565 172.30762 -323.29079 261.03722 -21.133311 17.887056 26 413400 0 92.036828 -2376721.5 0 -2376721.5 5671023.3 428.93957 170.6623 -323.49139 262.19482 -19.630624 19.276876 27 413400 0 89.793053 -2376722 0 -2376722 5671023.3 429.35419 160.40416 -320.3792 267.74983 -11.676149 26.346123 28 413400 0 85.075896 -2376722.7 0 -2376722.7 5671023.3 429.68026 137.87981 -312.33238 280.78308 2.2845428 39.143389 29 413400 0 78.702933 -2376723.5 0 -2376723.5 5671023.3 425.59013 116.55377 -306.0351 298.13862 11.632518 46.48895 30 413400 0 75.846863 -2376724.4 0 -2376724.4 5671023.3 421.78815 108.70245 -302.95001 306.85056 13.192036 47.293614 31 413400 0 74.810532 -2376725.6 0 -2376725.6 5671023.3 420.80951 106.65968 -303.03759 307.60089 13.127051 46.150205 32 413400 0 74.36984 -2376726 0 -2376726 5671023.3 420.73249 105.68225 -303.30522 308.28588 12.883852 44.884726 33 413400 0 74.071955 -2376726.4 0 -2376726.4 5671023.3 420.75784 104.4092 -302.95118 308.69184 12.589105 43.780812 34 413400 0 73.796968 -2376726.5 0 -2376726.5 5671023.3 420.82633 103.27385 -302.70928 309.01432 12.537578 43.152253 35 413400 0 73.11235 -2376726.7 0 -2376726.7 5671023.3 421.33993 100.23816 -302.24104 310.05159 12.471487 41.478867 36 413400 0 72.312964 -2376727 0 -2376727 5671023.3 422.28899 95.263768 -300.61387 311.69683 12.409897 38.940961 37 413400 0 71.788034 -2376727.2 0 -2376727.2 5671023.3 423.2173 92.065187 -299.91839 312.91333 12.589912 37.820852 38 413400 0 70.825819 -2376727.4 0 -2376727.4 5671023.3 425.56373 86.706599 -299.79287 315.18031 13.110498 36.80404 39 413400 0 69.92014 -2376727.6 0 -2376727.6 5671023.3 428.5308 78.980291 -297.75067 317.97415 13.666649 35.767474 40 413400 0 69.313246 -2376727.8 0 -2376727.8 5671023.3 429.68977 74.93135 -296.68139 319.29717 14.187447 35.628152 41 413400 0 68.906685 -2376727.9 0 -2376727.9 5671023.3 430.13117 72.768056 -296.17917 319.81216 14.479072 35.73604 42 413400 0 68.620765 -2376728 0 -2376728 5671023.3 430.75101 70.674273 -295.56299 320.14669 14.846154 35.961834 43 413400 0 68.494272 -2376728.1 0 -2376728.1 5671023.3 432.03261 68.415876 -294.96567 320.64907 15.362514 36.263452 44 413400 0 68.336455 -2376728.1 0 -2376728.1 5671023.3 433.12327 66.501079 -294.61498 321.19176 15.803015 36.473531 45 413400 0 68.17844 -2376728.2 0 -2376728.2 5671023.3 433.10017 66.183204 -294.74805 321.32097 15.883901 36.490185 46 413400 0 68.088571 -2376728.2 0 -2376728.2 5671023.3 433.06151 65.934031 -294.72983 321.47405 16.036525 36.535688 47 413400 0 68.062171 -2376728.3 0 -2376728.3 5671023.3 433.05686 65.668381 -294.53873 321.57402 16.199797 36.569763 48 413400 0 67.88004 -2376728.3 0 -2376728.3 5671023.3 433.10982 64.88546 -294.35516 321.96828 16.658095 36.666038 49 413400 0 67.372492 -2376728.4 0 -2376728.4 5671023.3 433.31223 62.943712 -294.13847 323.05701 17.754347 36.890145 50 413400 0 66.648058 -2376728.4 0 -2376728.4 5671023.3 433.66649 59.767583 -293.4899 324.82627 19.438114 37.209186 51 413400 0 66.456907 -2376728.5 0 -2376728.5 5671023.3 433.74461 58.71276 -293.08665 325.21518 19.802237 37.264033 52 413400 0 66.296954 -2376728.6 0 -2376728.6 5671023.3 434.09263 57.33925 -292.54102 325.43861 19.912794 37.304372 53 413400 0 66.170117 -2376728.7 0 -2376728.7 5671023.3 434.27403 56.644368 -292.40804 325.62246 19.939375 37.314716 54 413400 0 66.096276 -2376728.7 0 -2376728.7 5671023.3 434.32016 56.505606 -292.53694 325.6846 19.972066 37.322691 55 413400 0 66.045318 -2376728.7 0 -2376728.7 5671023.3 434.46937 56.287251 -292.62066 325.78691 20.033656 37.322643 56 413400 0 66.006817 -2376728.8 0 -2376728.8 5671023.3 434.8084 55.692342 -292.48029 326.05189 20.152793 37.323593 57 413400 0 65.894635 -2376728.8 0 -2376728.8 5671023.3 435.18526 54.719176 -292.22053 326.52749 20.341563 37.322043 58 413400 0 65.710367 -2376728.8 0 -2376728.8 5671023.3 435.12394 54.12395 -292.11679 326.86157 20.468904 37.342484 59 413400 0 65.638069 -2376728.9 0 -2376728.9 5671023.3 435.0306 53.83491 -291.9513 327.02009 20.548862 37.363884 60 413400 0 65.526338 -2376728.9 0 -2376728.9 5671023.3 434.9272 53.433023 -291.78122 327.26824 20.705013 37.414586 61 413400 0 65.286885 -2376728.9 0 -2376728.9 5671023.3 434.86473 52.746694 -291.75077 327.78706 21.037499 37.575698 62 413400 0 64.866675 -2376729 0 -2376729 5671023.3 434.83184 51.155247 -291.38707 328.93828 21.799197 38.016507 63 413400 0 64.321758 -2376729.1 0 -2376729.1 5671023.3 434.7912 48.479868 -290.30579 330.67366 23.028202 38.902751 64 413400 0 62.54881 -2376729.3 0 -2376729.3 5671023.3 434.72748 40.988031 -288.06908 335.62796 26.305929 41.229006 65 413400 0 61.056446 -2376729.5 0 -2376729.5 5671023.3 434.80122 35.233156 -286.86504 339.47608 28.776476 42.910189 66 413400 0 59.813312 -2376729.8 0 -2376729.8 5671023.3 435.39846 29.828848 -285.78737 342.28508 30.836102 44.055618 67 413400 0 58.695217 -2376730 0 -2376730 5671023.3 435.97187 24.99324 -284.87945 344.69234 32.306461 44.787472 68 413400 0 58.011396 -2376730.1 0 -2376730.1 5671023.3 436.18644 22.171347 -284.3236 346.2293 33.260847 45.195236 69 413400 0 57.994774 -2376730.2 0 -2376730.2 5671023.3 436.08788 22.193354 -284.29692 346.17905 33.281453 45.162739 70 413400 0 57.986134 -2376730.2 0 -2376730.2 5671023.3 435.92915 22.323941 -284.29469 346.05869 33.303923 45.051767 71 413400 0 57.990369 -2376730.2 0 -2376730.2 5671023.3 435.84649 22.467323 -284.3427 346.00612 33.416764 44.969866 72 413400 0 58.010454 -2376730.2 0 -2376730.2 5671023.3 435.67044 22.807686 -284.44676 345.77587 33.507172 44.543956 73 413400 0 57.996057 -2376730.3 0 -2376730.3 5671023.3 435.4494 23.1584 -284.61963 345.59861 33.673727 44.128808 74 413400 0 57.953433 -2376730.3 0 -2376730.3 5671023.3 435.16884 23.469128 -284.77767 345.3507 33.835682 43.609143 75 413400 0 57.954757 -2376730.3 0 -2376730.3 5671023.3 434.87113 23.83785 -284.84471 344.97851 33.933228 42.901402 76 413400 0 57.979792 -2376730.3 0 -2376730.3 5671023.3 434.80851 24.022703 -284.89183 344.84409 34.029569 42.652558 77 413400 0 57.967879 -2376730.4 0 -2376730.4 5671023.3 434.79595 24.096639 -284.98895 344.81126 34.065079 42.582705 78 413400 0 57.953514 -2376730.4 0 -2376730.4 5671023.3 434.72468 24.257849 -285.12198 344.77099 34.152885 42.493715 79 413400 0 57.935411 -2376730.4 0 -2376730.4 5671023.3 434.45571 24.508826 -285.1583 344.70791 34.34555 42.357913 80 413400 0 57.890661 -2376730.4 0 -2376730.4 5671023.3 434.1226 24.608591 -285.05921 344.63099 34.508315 42.236519 81 413400 0 57.745425 -2376730.5 0 -2376730.5 5671023.3 433.65478 24.66691 -285.08542 344.61412 34.832208 41.995126 82 413400 0 57.612892 -2376730.5 0 -2376730.5 5671023.3 433.20634 24.77729 -285.14496 344.57213 35.218385 41.722198 83 413400 0 57.621401 -2376730.6 0 -2376730.6 5671023.3 433.11574 24.89823 -285.14976 344.49866 35.394894 41.617698 84 413400 0 57.623381 -2376730.6 0 -2376730.6 5671023.3 433.13373 25.142261 -285.40584 344.44185 35.6252 41.459464 85 413400 0 57.618928 -2376730.6 0 -2376730.6 5671023.3 433.10138 25.265842 -285.51043 344.39027 35.766217 41.342863 86 413400 0 57.591515 -2376730.6 0 -2376730.6 5671023.3 433.01261 25.195379 -285.43344 344.37089 35.788935 41.31137 87 413400 0 57.556494 -2376730.6 0 -2376730.6 5671023.3 432.93039 25.100252 -285.36117 344.38483 35.790157 41.264686 88 413400 0 57.53483 -2376730.7 0 -2376730.7 5671023.3 432.8814 25.025457 -285.30237 344.38132 35.80641 41.226774 89 413400 0 57.446995 -2376730.7 0 -2376730.7 5671023.3 432.77186 24.791951 -285.22282 344.42219 35.8643 41.069441 90 413400 0 57.389498 -2376730.7 0 -2376730.7 5671023.3 432.75387 24.66725 -285.25263 344.4735 35.939115 40.973577 91 413400 0 57.347257 -2376730.7 0 -2376730.7 5671023.3 432.77039 24.55549 -285.2841 344.50754 36.124432 40.907982 92 413400 0 57.298962 -2376730.7 0 -2376730.7 5671023.3 432.77398 24.499486 -285.37658 344.56769 36.266893 40.889647 93 413400 0 57.201379 -2376730.8 0 -2376730.8 5671023.3 432.64402 24.289857 -285.32974 344.66284 36.641993 40.913222 94 413400 0 56.954027 -2376730.8 0 -2376730.8 5671023.3 432.21781 23.639516 -284.99524 344.88687 37.66056 40.959061 95 413400 0 56.461789 -2376730.9 0 -2376730.9 5671023.3 431.57403 22.593157 -284.78182 345.41736 39.286957 40.92863 96 413400 0 55.958354 -2376731.1 0 -2376731.1 5671023.3 431.1083 21.627506 -284.86075 345.90381 40.408145 40.779266 97 413400 0 55.535311 -2376731.2 0 -2376731.2 5671023.3 430.78043 20.661275 -284.83578 346.20779 41.216344 40.620293 98 413400 0 55.321226 -2376731.3 0 -2376731.3 5671023.3 430.61765 20.134936 -284.78891 346.39736 41.594927 40.519168 99 413400 0 55.136361 -2376731.4 0 -2376731.4 5671023.3 430.41393 19.672414 -284.67726 346.5612 41.868946 40.476162 100 413400 0 55.100871 -2376731.4 0 -2376731.4 5671023.3 430.3408 19.549884 -284.58807 346.56751 41.937101 40.500912 101 413400 0 55.075713 -2376731.4 0 -2376731.4 5671023.3 430.34111 19.517513 -284.63148 346.61672 42.033996 40.545403 102 413400 0 55.07114 -2376731.4 0 -2376731.4 5671023.3 430.3378 19.484876 -284.60926 346.64059 42.102825 40.574974 103 413400 0 55.019438 -2376731.4 0 -2376731.4 5671023.3 430.28534 19.384493 -284.61152 346.72883 42.27651 40.580132 104 413400 0 54.793168 -2376731.5 0 -2376731.5 5671023.3 430.039 19.085343 -284.74484 347.10732 42.81919 40.539163 105 413400 0 54.570008 -2376731.5 0 -2376731.5 5671023.3 429.65543 18.681807 -284.62721 347.4464 43.296873 40.418217 106 413400 0 54.502465 -2376731.5 0 -2376731.5 5671023.3 429.46231 18.511956 -284.46687 347.52921 43.36845 40.255893 107 413400 0 54.447764 -2376731.5 0 -2376731.5 5671023.3 429.33617 18.426905 -284.41978 347.6129 43.404091 40.074432 108 413400 0 54.376268 -2376731.6 0 -2376731.6 5671023.3 429.21996 18.331522 -284.42268 347.69604 43.43637 39.783868 109 413400 0 54.339526 -2376731.6 0 -2376731.6 5671023.3 429.19801 18.276589 -284.45602 347.71889 43.474634 39.605413 110 413400 0 54.31038 -2376731.6 0 -2376731.6 5671023.3 429.20849 18.236215 -284.51356 347.73891 43.550757 39.482443 111 413400 0 54.283352 -2376731.6 0 -2376731.6 5671023.3 429.19835 18.172447 -284.52074 347.73658 43.600438 39.359137 112 413400 0 54.257117 -2376731.6 0 -2376731.6 5671023.3 429.16371 18.095993 -284.48835 347.73785 43.637737 39.260302 113 413400 0 54.227689 -2376731.6 0 -2376731.6 5671023.3 429.12955 17.978615 -284.4251 347.7742 43.711754 39.15183 114 413400 0 54.170197 -2376731.6 0 -2376731.6 5671023.3 429.08856 17.75909 -284.33706 347.82221 43.799013 38.950169 115 413400 0 54.104956 -2376731.7 0 -2376731.7 5671023.3 429.07961 17.601173 -284.36591 347.86836 43.868495 38.852142 116 413400 0 54.024256 -2376731.7 0 -2376731.7 5671023.3 429.09307 17.434007 -284.4543 347.9592 44.005373 38.815803 117 413400 0 54.012172 -2376731.7 0 -2376731.7 5671023.3 429.0709 17.364028 -284.39842 347.98074 44.031572 38.845895 118 413400 0 53.966182 -2376731.7 0 -2376731.7 5671023.3 428.96981 17.161373 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-2376733.3 5671023.3 418.77103 -8.258989 -283.08196 360.12528 56.166558 34.370083 390 413400 0 42.458457 -2376733.3 0 -2376733.3 5671023.3 418.76614 -8.3119903 -283.07878 360.14736 56.174959 34.356604 391 413400 0 42.446746 -2376733.3 0 -2376733.3 5671023.3 418.76487 -8.3347061 -283.08993 360.16293 56.181798 34.352289 392 413400 0 42.44343 -2376733.3 0 -2376733.3 5671023.3 418.75968 -8.3382316 -283.09116 360.16593 56.183198 34.351581 393 413400 0 42.443461 -2376733.3 0 -2376733.3 5671023.3 418.75505 -8.3354975 -283.08917 360.16508 56.183544 34.352279 394 413400 0 42.442615 -2376733.3 0 -2376733.3 5671023.3 418.74971 -8.3310055 -283.09086 360.16554 56.185206 34.353941 395 413400 0 42.442074 -2376733.3 0 -2376733.3 5671023.3 418.74482 -8.3266768 -283.09192 360.1656 56.186225 34.355342 396 413400 0 42.441976 -2376733.3 0 -2376733.3 5671023.3 418.74119 -8.3230057 -283.09225 360.16495 56.187236 34.356195 397 413400 0 42.44172 -2376733.3 0 -2376733.3 5671023.3 418.73951 -8.3209786 -283.09337 360.16478 56.188051 34.356536 398 413400 0 42.441274 -2376733.3 0 -2376733.3 5671023.3 418.73584 -8.3178434 -283.09417 360.16382 56.189453 34.356214 399 413400 0 42.440448 -2376733.3 0 -2376733.3 5671023.3 418.73327 -8.3163531 -283.09557 360.1634 56.190768 34.354844 400 413400 0 42.437845 -2376733.3 0 -2376733.3 5671023.3 418.72574 -8.3133727 -283.09883 360.16181 56.194164 34.349711 401 413400 0 42.435334 -2376733.3 0 -2376733.3 5671023.3 418.71897 -8.3121237 -283.10085 360.16006 56.196574 34.344233 402 413400 0 42.434386 -2376733.3 0 -2376733.3 5671023.3 418.71934 -8.3150053 -283.10117 360.16057 56.195869 34.342438 403 413400 0 42.432335 -2376733.3 0 -2376733.3 5671023.3 418.72243 -8.3222396 -283.10319 360.16377 56.195145 34.339622 404 413400 0 42.430759 -2376733.3 0 -2376733.3 5671023.3 418.72496 -8.3318878 -283.1008 360.16594 56.192712 34.335656 405 413400 0 42.430056 -2376733.3 0 -2376733.3 5671023.3 418.72568 -8.3355071 -283.1 360.16706 56.19251 34.33507 406 413400 0 42.429624 -2376733.3 0 -2376733.3 5671023.3 418.72592 -8.3375911 -283.09945 360.16798 56.192792 34.335434 407 413400 0 42.429366 -2376733.3 0 -2376733.3 5671023.3 418.7257 -8.3385738 -283.09903 360.16856 56.193084 34.3359 408 413400 0 42.428584 -2376733.3 0 -2376733.3 5671023.3 418.72528 -8.3395295 -283.1 360.17033 56.194616 34.337476 409 413400 0 42.426811 -2376733.3 0 -2376733.3 5671023.3 418.72263 -8.3430072 -283.09919 360.17397 56.19799 34.340629 410 413400 0 42.424848 -2376733.3 0 -2376733.3 5671023.3 418.72 -8.3469206 -283.09854 360.17788 56.200948 34.343322 411 413400 0 42.423949 -2376733.3 0 -2376733.3 5671023.3 418.71941 -8.3487139 -283.09885 360.17945 56.201386 34.343493 412 413400 0 42.42323 -2376733.3 0 -2376733.3 5671023.3 418.71884 -8.3511373 -283.09801 360.18008 56.200947 34.342277 413 413400 0 42.422721 -2376733.3 0 -2376733.3 5671023.3 418.71877 -8.3530975 -283.09751 360.18034 56.200383 34.34101 414 413400 0 42.421706 -2376733.3 0 -2376733.3 5671023.3 418.71909 -8.3563381 -283.09764 360.18111 56.199817 34.338943 415 413400 0 42.421176 -2376733.3 0 -2376733.3 5671023.3 418.72004 -8.3582331 -283.09828 360.18189 56.199882 34.337963 416 413400 0 42.420476 -2376733.3 0 -2376733.3 5671023.3 418.72108 -8.361249 -283.0984 360.18251 56.199943 34.336369 417 413400 0 42.419897 -2376733.3 0 -2376733.3 5671023.3 418.72074 -8.3628488 -283.0982 360.18252 56.200128 34.335615 418 413400 0 42.418218 -2376733.3 0 -2376733.3 5671023.3 418.71943 -8.3659559 -283.09882 360.18373 56.200643 34.334434 419 413400 0 42.41733 -2376733.3 0 -2376733.3 5671023.3 418.71807 -8.3680759 -283.09801 360.18445 56.200962 34.333258 420 413400 0 42.416138 -2376733.3 0 -2376733.3 5671023.3 418.71658 -8.3694102 -283.09876 360.18564 56.202224 34.331968 421 413400 0 42.414837 -2376733.3 0 -2376733.3 5671023.3 418.71536 -8.370625 -283.10022 360.18689 56.202892 34.331375 422 413400 0 42.408839 -2376733.3 0 -2376733.3 5671023.3 418.70776 -8.3771747 -283.10406 360.19216 56.206478 34.328563 423 413400 0 42.399756 -2376733.3 0 -2376733.3 5671023.3 418.69404 -8.3888228 -283.10595 360.20008 56.212724 34.323123 424 413400 0 42.398515 -2376733.3 0 -2376733.3 5671023.3 418.6909 -8.3936201 -283.10174 360.20143 56.214404 34.32064 425 413400 0 42.395874 -2376733.3 0 -2376733.3 5671023.3 418.68946 -8.4009232 -283.10091 360.20415 56.216672 34.317842 426 413400 0 42.390856 -2376733.3 0 -2376733.3 5671023.3 418.68912 -8.4112317 -283.10532 360.20876 56.219295 34.314782 427 413400 0 42.388731 -2376733.3 0 -2376733.3 5671023.3 418.68925 -8.4170844 -283.10598 360.21043 56.219693 34.31271 428 413400 0 42.388036 -2376733.3 0 -2376733.3 5671023.3 418.68937 -8.4196782 -283.10558 360.21117 56.219668 34.311669 429 413400 0 42.387834 -2376733.3 0 -2376733.3 5671023.3 418.68945 -8.4209844 -283.10497 360.21183 56.219451 34.311253 430 413400 0 42.387433 -2376733.3 0 -2376733.3 5671023.3 418.68955 -8.423414 -283.10384 360.2124 56.219133 34.310465 431 413400 0 42.385072 -2376733.3 0 -2376733.3 5671023.3 418.69046 -8.4321605 -283.10308 360.21579 56.218405 34.307821 432 413400 0 42.382398 -2376733.3 0 -2376733.3 5671023.3 418.6913 -8.4409437 -283.10316 360.21983 56.218026 34.305893 433 413400 0 42.38086 -2376733.3 0 -2376733.3 5671023.3 418.69121 -8.4465138 -283.10211 360.222 56.219382 34.306182 434 413400 0 42.376968 -2376733.3 0 -2376733.3 5671023.3 418.69121 -8.4558533 -283.10446 360.22781 56.223779 34.307529 435 413400 0 42.374983 -2376733.3 0 -2376733.3 5671023.3 418.69003 -8.4609416 -283.10414 360.2307 56.226358 34.308371 436 413400 0 42.375004 -2376733.3 0 -2376733.3 5671023.3 418.68881 -8.4610128 -283.10278 360.23052 56.226292 34.308118 437 413400 0 42.374153 -2376733.3 0 -2376733.3 5671023.3 418.68611 -8.460352 -283.1033 360.23143 56.225777 34.30659 438 413400 0 42.37398 -2376733.3 0 -2376733.3 5671023.3 418.68444 -8.4599853 -283.10252 360.23133 56.225721 34.306189 439 413400 0 42.37393 -2376733.3 0 -2376733.3 5671023.3 418.68408 -8.4596707 -283.10262 360.2311 56.226083 34.306268 440 413400 0 42.373486 -2376733.3 0 -2376733.3 5671023.3 418.6836 -8.4589787 -283.10417 360.23142 56.226723 34.306135 441 413400 0 42.372541 -2376733.3 0 -2376733.3 5671023.3 418.68022 -8.4567535 -283.10585 360.23097 56.229225 34.3057 442 413400 0 42.372172 -2376733.3 0 -2376733.3 5671023.3 418.67822 -8.4567748 -283.10493 360.23037 56.229839 34.304945 443 413400 0 42.371165 -2376733.3 0 -2376733.3 5671023.3 418.67672 -8.4577546 -283.10547 360.23104 56.230055 34.303579 444 413400 0 42.370735 -2376733.3 0 -2376733.3 5671023.3 418.67648 -8.4588829 -283.10539 360.23154 56.229979 34.302815 445 413400 0 42.369824 -2376733.3 0 -2376733.3 5671023.3 418.67683 -8.4616113 -283.10574 360.23225 56.229685 34.301058 446 413400 0 42.367248 -2376733.3 0 -2376733.3 5671023.3 418.67726 -8.4691572 -283.10636 360.23479 56.22917 34.297367 447 413400 0 42.364755 -2376733.3 0 -2376733.3 5671023.3 418.67772 -8.4768565 -283.10659 360.23736 56.228472 34.293602 448 413400 0 42.364493 -2376733.3 0 -2376733.3 5671023.3 418.67727 -8.4780644 -283.10573 360.2376 56.228765 34.29331 449 413400 0 42.3643 -2376733.3 0 -2376733.3 5671023.3 418.67633 -8.4779244 -283.1055 360.23783 56.229502 34.294008 450 413400 0 42.364033 -2376733.3 0 -2376733.3 5671023.3 418.67511 -8.4764502 -283.10657 360.23798 56.231009 34.295081 451 413400 0 42.363763 -2376733.3 0 -2376733.3 5671023.3 418.67261 -8.4744392 -283.10688 360.23822 56.233273 34.296863 452 413400 0 42.363431 -2376733.3 0 -2376733.3 5671023.3 418.67169 -8.4745163 -283.10688 360.23859 56.233648 34.296751 453 413400 0 42.362533 -2376733.3 0 -2376733.3 5671023.3 418.67033 -8.4759918 -283.10674 360.23941 56.233913 34.295784 454 413400 0 42.361767 -2376733.3 0 -2376733.3 5671023.3 418.66929 -8.4774262 -283.10656 360.24016 56.234091 34.295075 455 413400 0 42.36165 -2376733.3 0 -2376733.3 5671023.3 418.66937 -8.4777786 -283.10664 360.24035 56.234119 34.295071 456 413400 0 42.361399 -2376733.3 0 -2376733.3 5671023.3 418.67014 -8.478894 -283.10704 360.24079 56.234309 34.29495 457 413400 0 42.361135 -2376733.3 0 -2376733.3 5671023.3 418.67039 -8.4801392 -283.10685 360.24106 56.234432 34.294753 458 413400 0 42.36015 -2376733.3 0 -2376733.3 5671023.3 418.671 -8.4835744 -283.10697 360.24219 56.234569 34.293861 459 413400 0 42.358433 -2376733.3 0 -2376733.3 5671023.3 418.67083 -8.4889955 -283.10653 360.2441 56.235011 34.292182 460 413400 0 42.350144 -2376733.3 0 -2376733.3 5671023.3 418.66833 -8.5132874 -283.10461 360.25321 56.236833 34.284418 461 413400 0 42.346353 -2376733.3 0 -2376733.3 5671023.3 418.66691 -8.5224758 -283.10538 360.25738 56.23787 34.281354 462 413400 0 42.345084 -2376733.3 0 -2376733.3 5671023.3 418.66567 -8.5227936 -283.10763 360.25881 56.239313 34.281047 463 413400 0 42.345062 -2376733.3 0 -2376733.3 5671023.3 418.66388 -8.5212634 -283.10743 360.25881 56.240279 34.281528 464 413400 0 42.344555 -2376733.3 0 -2376733.3 5671023.3 418.65895 -8.5168941 -283.10839 360.25922 56.242843 34.283059 465 413400 0 42.344072 -2376733.3 0 -2376733.3 5671023.3 418.65511 -8.5137903 -283.1091 360.25952 56.24478 34.284306 466 413400 0 42.34399 -2376733.3 0 -2376733.3 5671023.3 418.65507 -8.5142212 -283.10888 360.25942 56.244792 34.284267 467 413400 0 42.343863 -2376733.3 0 -2376733.3 5671023.3 418.65515 -8.5147218 -283.10884 360.25942 56.244817 34.28413 468 413400 0 42.343602 -2376733.3 0 -2376733.3 5671023.3 418.65558 -8.5160669 -283.10871 360.25964 56.24478 34.283672 469 413400 0 42.343118 -2376733.3 0 -2376733.3 5671023.3 418.65626 -8.518668 -283.10824 360.25995 56.244752 34.282841 470 413400 0 42.342738 -2376733.3 0 -2376733.3 5671023.3 418.65637 -8.5194973 -283.10866 360.2602 56.2449 34.282415 471 413400 0 42.341878 -2376733.3 0 -2376733.3 5671023.3 418.65643 -8.5209098 -283.10989 360.26125 56.245103 34.281405 472 413400 0 42.340267 -2376733.3 0 -2376733.3 5671023.3 418.65521 -8.5247869 -283.10962 360.26307 56.245449 34.279157 473 413400 0 42.333117 -2376733.3 0 -2376733.3 5671023.3 418.64858 -8.5399682 -283.10926 360.2693 56.247028 34.272312 474 413400 0 42.322525 -2376733.3 0 -2376733.3 5671023.3 418.639 -8.5612874 -283.11014 360.27924 56.250593 34.263285 475 413400 0 42.314805 -2376733.3 0 -2376733.3 5671023.3 418.63273 -8.5769511 -283.11136 360.28706 56.257418 34.256336 476 413400 0 42.300899 -2376733.3 0 -2376733.3 5671023.3 418.62284 -8.6039424 -283.1162 360.29996 56.269345 34.245089 477 413400 0 42.293581 -2376733.3 0 -2376733.3 5671023.3 418.6176 -8.6168516 -283.12001 360.30637 56.273948 34.241023 478 413400 0 42.29192 -2376733.3 0 -2376733.3 5671023.3 418.61482 -8.619162 -283.11989 360.30809 56.273299 34.241653 479 413400 0 42.291882 -2376733.3 0 -2376733.3 5671023.3 418.61388 -8.6196135 -283.11862 360.30801 56.27284 34.241403 480 413400 0 42.292126 -2376733.3 0 -2376733.3 5671023.3 418.61378 -8.6193721 -283.11803 360.30785 56.272924 34.241305 481 413400 0 42.291971 -2376733.3 0 -2376733.3 5671023.3 418.61326 -8.6194783 -283.11787 360.30836 56.273252 34.241331 482 413400 0 42.291243 -2376733.3 0 -2376733.3 5671023.3 418.61211 -8.6205579 -283.11782 360.30954 56.273775 34.241737 483 413400 0 42.290689 -2376733.3 0 -2376733.3 5671023.3 418.61122 -8.6215808 -283.11757 360.31068 56.274368 34.242347 484 413400 0 42.290429 -2376733.3 0 -2376733.3 5671023.3 418.61095 -8.6230119 -283.11665 360.31151 56.275347 34.243104 485 413400 0 42.289192 -2376733.3 0 -2376733.3 5671023.3 418.6107 -8.6272952 -283.11583 360.314 56.277756 34.245195 486 413400 0 42.286947 -2376733.3 0 -2376733.3 5671023.3 418.61071 -8.6339598 -283.11591 360.31802 56.280569 34.2473 487 413400 0 42.284669 -2376733.3 0 -2376733.3 5671023.3 418.61072 -8.6413002 -283.11541 360.32244 56.281694 34.247055 488 413400 0 42.281839 -2376733.3 0 -2376733.3 5671023.3 418.60965 -8.6499397 -283.1142 360.32739 56.282982 34.246533 489 413400 0 42.279873 -2376733.3 0 -2376733.3 5671023.3 418.6087 -8.6545989 -283.11448 360.32971 56.283202 34.245474 490 413400 0 42.278735 -2376733.3 0 -2376733.3 5671023.3 418.60771 -8.6576444 -283.11386 360.33109 56.282991 34.244515 491 413400 0 42.27821 -2376733.3 0 -2376733.3 5671023.3 418.60687 -8.6594898 -283.11275 360.33171 56.282855 34.243667 492 413400 0 42.277135 -2376733.3 0 -2376733.3 5671023.3 418.60663 -8.6611366 -283.11409 360.33228 56.283106 34.241951 493 413400 0 42.276233 -2376733.3 0 -2376733.3 5671023.3 418.60597 -8.661933 -283.11533 360.33261 56.283902 34.240738 494 413400 0 42.275223 -2376733.3 0 -2376733.3 5671023.3 418.6043 -8.6625515 -283.11608 360.33213 56.284555 34.238172 495 413400 0 42.271557 -2376733.3 0 -2376733.3 5671023.3 418.59784 -8.6648701 -283.1183 360.33148 56.2867 34.230594 496 413400 0 42.260255 -2376733.3 0 -2376733.3 5671023.3 418.58015 -8.6729026 -283.12649 360.33227 56.292368 34.211092 497 413400 0 42.250203 -2376733.3 0 -2376733.3 5671023.3 418.56608 -8.6805141 -283.13495 360.33275 56.296265 34.191668 498 413400 0 42.243522 -2376733.3 0 -2376733.3 5671023.3 418.55642 -8.685875 -283.13998 360.3339 56.300123 34.178631 499 413400 0 42.240471 -2376733.3 0 -2376733.3 5671023.3 418.55313 -8.6902451 -283.14147 360.3363 56.301638 34.174991 500 413400 0 42.232115 -2376733.3 0 -2376733.3 5671023.3 418.54641 -8.7060912 -283.14397 360.34462 56.303956 34.167368 501 413400 0 42.224642 -2376733.3 0 -2376733.3 5671023.3 418.53999 -8.7230067 -283.14305 360.35265 56.307458 34.161958 502 413400 0 42.22311 -2376733.3 0 -2376733.3 5671023.3 418.53964 -8.7290645 -283.14125 360.35517 56.309659 34.162429 503 413400 0 42.221896 -2376733.3 0 -2376733.3 5671023.3 418.54092 -8.734131 -283.14111 360.35791 56.311711 34.164316 504 413400 0 42.21896 -2376733.3 0 -2376733.3 5671023.3 418.54423 -8.7480039 -283.13935 360.36595 56.318038 34.171463 505 413400 0 42.217389 -2376733.3 0 -2376733.3 5671023.3 418.54586 -8.7562472 -283.13744 360.37085 56.321009 34.175403 506 413400 0 42.217271 -2376733.3 0 -2376733.3 5671023.3 418.5452 -8.7570759 -283.13632 360.37194 56.319414 34.17469 507 413400 0 42.216961 -2376733.3 0 -2376733.3 5671023.3 418.54461 -8.7580956 -283.13563 360.37314 56.318559 34.174519 508 413400 0 42.216483 -2376733.3 0 -2376733.3 5671023.3 418.54451 -8.7595034 -283.13556 360.37439 56.318388 34.17501 509 413400 0 42.215918 -2376733.3 0 -2376733.3 5671023.3 418.54454 -8.762038 -283.13475 360.3764 56.317723 34.175704 510 413400 0 42.215858 -2376733.3 0 -2376733.3 5671023.3 418.54471 -8.7639021 -283.13323 360.37765 56.317489 34.176456 511 413400 0 42.215339 -2376733.3 0 -2376733.3 5671023.3 418.54551 -8.7679433 -283.13155 360.38055 56.318321 34.178921 512 413400 0 42.214251 -2376733.3 0 -2376733.3 5671023.3 418.5472 -8.7742453 -283.13021 360.38496 56.31935 34.182345 513 413400 0 42.21373 -2376733.3 0 -2376733.3 5671023.3 418.54811 -8.7775091 -283.12941 360.3871 56.320055 34.184246 514 413400 0 42.21373 -2376733.3 0 -2376733.3 5671023.3 418.54811 -8.7775091 -283.12941 360.3871 56.320055 34.184246 Loop time of 976.448 on 4 procs for 514 steps with 413400 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 = -2376698.62712195 -2376733.34634256 -2376733.34634256 Force two-norm initial, final = 7.1793938 0.0055475501 Force max component initial, final = 0.36633428 8.9828619e-05 Final line search alpha, max atom move = 0.00024414062 2.1930815e-08 Iterations, force evaluations = 514 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 956.18 | 964.41 | 969.51 | 16.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.0515 | 9.1561 | 17.361 | 164.1 | 0.94 Output | 0.45897 | 0.46217 | 0.47143 | 0.8 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.424 | | | 0.25 Nlocal: 103350 ave 104208 max 102492 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 61765 ave 62620 max 60912 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 1.03437e+07 ave 1.04463e+07 max 1.02374e+07 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 41374892 Ave neighs/atom = 100.0844 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 514 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) = 114.7 | 114.9 | 115.1 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 514 413400 0 42.21373 -2376733.3 0 -2376733.3 5671023.3 418.54811 -8.7775091 -283.12941 360.3871 56.320055 34.184246 515 413400 0 21.895216 -2376733.4 0 -2376733.4 5671066.2 326.12308 -17.277992 -243.15944 362.63826 -70.215445 -35.177156 516 413400 0 -10.573229 -2376733.5 0 -2376733.5 5671134.7 145.59378 -26.360117 -150.95335 362.77865 70.307761 29.740884 517 413400 0 -24.643974 -2376733.6 0 -2376733.6 5671164.3 -19.197547 -17.807657 -36.926718 351.08866 -96.921817 -48.300044 518 413400 0 -27.291427 -2376733.6 0 -2376733.6 5671169.7 -143.64938 -3.2470741 65.022173 331.85763 -72.412431 -31.757178 519 413400 0 -19.711913 -2376733.6 0 -2376733.6 5671153.7 -120.83527 1.0906368 60.608893 321.88776 20.078216 11.950264 520 413400 0 58.725698 -2376733.7 0 -2376733.7 5670987.7 146.88132 41.047317 -11.751541 195.74604 -42.608218 -36.207872 521 413400 0 51.47806 -2376733.7 0 -2376733.7 5671003 162.5701 29.718339 -37.854263 168.7869 22.475005 4.5042367 522 413400 0 -95.171859 -2376733.7 0 -2376733.7 5671312.6 -31.088101 -101.65059 -152.77689 88.695986 -56.273537 20.353206 523 413400 0 -123.32435 -2376733.7 0 -2376733.7 5671371.9 -92.456089 -121.33219 -156.18478 50.695466 7.1088684 35.538771 524 413400 0 -26.204472 -2376733.7 0 -2376733.7 5671166.5 -19.74164 -21.475433 -37.396342 33.99118 -9.4721879 -37.585344 525 413400 0 4.7268563 -2376733.7 0 -2376733.7 5671101.1 5.4036942 9.0108401 -0.2339655 29.699744 13.641083 -9.7605751 526 413400 0 10.580241 -2376733.7 0 -2376733.7 5671088.8 10.097564 13.826824 7.8163337 27.632128 -4.7584877 0.4075575 527 413400 0 6.8213405 -2376733.7 0 -2376733.7 5671096.7 6.1910263 8.4045628 5.8684325 25.038661 -1.5491722 9.4051599 528 413400 0 0.15844921 -2376733.7 0 -2376733.7 5671110.8 -0.020219776 0.30639787 0.18916955 22.351253 1.5178167 1.0641744 529 413400 0 0.022426371 -2376733.7 0 -2376733.7 5671111.1 0.3243988 0.10954555 -0.36666523 20.878585 -4.5303746 -2.4769021 530 413400 0 -0.82713258 -2376733.7 0 -2376733.7 5671112.8 2.721373 -1.1813184 -4.0214523 9.1183048 -0.29904936 -2.5965845 531 413400 0 -0.22659286 -2376733.7 0 -2376733.7 5671111.5 2.3703964 -0.45805959 -2.5921154 8.8112522 1.6241043 2.0028821 532 413400 0 0.94747171 -2376733.7 0 -2376733.7 5671109 1.1998905 1.0155253 0.62699939 7.9076059 -2.8512288 3.3354746 533 413400 0 0.94747171 -2376733.7 0 -2376733.7 5671109 1.1998905 1.0155253 0.62699939 7.9076059 -2.8512288 3.3354746 Loop time of 48.0393 on 4 procs for 19 steps with 413400 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 = -2376733.34634254 -2376733.73969905 -2376733.73969905 Force two-norm initial, final = 2253.3246 66.870622 Force max component initial, final = 1481.4823 50.400058 Final line search alpha, max atom move = 2.9371427e-12 1.4803216e-10 Iterations, force evaluations = 19 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.808 | 46.018 | 46.29 | 2.6 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16865 | 0.44016 | 0.64986 | 26.4 | 0.92 Output | 0.015151 | 0.015253 | 0.015514 | 0.1 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.566 | | | 3.26 Nlocal: 103350 ave 103974 max 102778 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 61769.8 ave 62368 max 61115 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 1.03419e+07 ave 1.04098e+07 max 1.02654e+07 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 41367690 Ave neighs/atom = 100.06698 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:17:07