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 (139.62742 210.6174 42.9901) with tilt (0 -0.41441704 0) 1 by 2 by 1 MPI processor grid reading atoms ... 92160 atoms reading velocities ... 92160 velocities read_data CPU = 1.391 seconds Changing box ... triclinic box = (0 0 0) to (139.62742 210.6174 42.9901) with tilt (0 -0.41441704 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 = 32 48 10 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) = 59.63 | 59.63 | 59.63 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 92160 0 372.35792 -529729.07 0 -529729.07 1264251.4 1336.4832 634.22926 -853.63867 386.44838 2.1263407 19.196889 1 92160 0 350.92351 -529731.11 0 -529731.11 1264251.4 1325.0807 588.34163 -860.65183 413.56904 -0.11872661 19.934091 2 92160 0 348.01293 -529733.15 0 -529733.15 1264251.4 1310.3016 546.07434 -812.33715 431.74558 -2.1109722 20.391816 3 92160 0 346.09198 -529734.21 0 -529734.21 1264251.4 1308.7998 529.38754 -799.91143 439.67142 -3.7660814 20.909306 4 92160 0 343.174 -529734.96 0 -529734.96 1264251.4 1304.0745 517.57025 -792.12278 443.25337 -4.6108119 21.732275 5 92160 0 337.15521 -529735.56 0 -529735.56 1264251.4 1302.6591 502.52243 -793.71586 450.62348 -5.2343863 22.318182 6 92160 0 328.06842 -529736.14 0 -529736.14 1264251.4 1302.3428 465.97008 -784.1076 465.83652 -5.5915697 22.31769 7 92160 0 317.44431 -529736.53 0 -529736.53 1264251.4 1310.0179 420.91832 -778.60332 484.58001 -5.7258594 21.983316 8 92160 0 313.12509 -529737.07 0 -529737.07 1264251.4 1311.2282 406.95504 -778.80793 486.24587 -5.0981186 23.184927 9 92160 0 310.88568 -529737.54 0 -529737.54 1264251.4 1310.4647 392.24587 -770.05353 483.74859 -3.9775699 25.031196 10 92160 0 303.58691 -529738.01 0 -529738.01 1264251.4 1316.5246 361.29884 -767.06267 483.29293 -2.5604284 27.455239 11 92160 0 291.34766 -529738.44 0 -529738.44 1264251.4 1326.214 316.17648 -768.34748 488.04557 0.38651541 30.189858 12 92160 0 281.68797 -529739.1 0 -529739.1 1264251.4 1329.7897 288.57072 -773.29654 493.1602 1.7390927 31.302817 13 92160 0 270.92025 -529739.86 0 -529739.86 1264251.4 1341.742 245.68856 -774.66981 499.90638 2.4473248 31.719416 14 92160 0 263.06356 -529740.3 0 -529740.3 1264251.4 1353.7216 207.06033 -771.5913 507.41801 3.2007386 31.68318 15 92160 0 257.23016 -529740.77 0 -529740.77 1264251.4 1351.88 195.39974 -775.58926 512.18806 4.0313339 32.52095 16 92160 0 250.42 -529741.21 0 -529741.21 1264251.4 1351.0561 172.3426 -772.13869 520.51221 5.4693992 33.816215 17 92160 0 245.99626 -529741.55 0 -529741.55 1264251.4 1351.2987 146.88381 -760.19372 528.75809 6.8791203 35.025436 18 92160 0 236.4659 -529742.22 0 -529742.22 1264251.4 1359.1535 98.222626 -747.97842 548.09568 9.643647 36.209177 19 92160 0 227.125 -529742.88 0 -529742.88 1264251.4 1371.0655 46.209379 -735.89988 573.15069 11.728369 36.050353 20 92160 0 221.20966 -529743.35 0 -529743.35 1264251.4 1377.345 18.57649 -732.29247 587.15012 12.76142 35.960945 21 92160 0 218.98748 -529743.6 0 -529743.6 1264251.4 1380.2703 2.1024067 -725.41027 590.35348 12.593744 35.749542 22 92160 0 216.54007 -529743.8 0 -529743.8 1264251.4 1384.6843 -12.213038 -722.85105 592.97806 12.564825 35.770741 23 92160 0 212.42639 -529744.04 0 -529744.04 1264251.4 1394.6351 -39.652243 -717.70369 600.18409 12.434448 35.609216 24 92160 0 207.02098 -529744.34 0 -529744.34 1264251.4 1409.0745 -78.470622 -709.54097 613.17221 12.573505 35.529032 25 92160 0 205.5498 -529744.5 0 -529744.5 1264251.4 1411.3896 -87.117853 -707.62236 616.6875 12.685585 35.313735 26 92160 0 204.55903 -529744.6 0 -529744.6 1264251.4 1413.2043 -93.930734 -705.59644 619.87873 12.598674 35.053749 27 92160 0 203.96513 -529744.67 0 -529744.67 1264251.4 1413.0873 -96.068185 -705.12367 620.93611 12.581142 35.046933 28 92160 0 202.99934 -529744.71 0 -529744.71 1264251.4 1413.1952 -99.751218 -704.446 622.95927 12.710017 35.10372 29 92160 0 200.99546 -529744.81 0 -529744.81 1264251.4 1414.0039 -110.26013 -700.75741 628.37869 12.92771 35.143033 30 92160 0 194.84548 -529745.05 0 -529745.05 1264251.4 1417.8814 -141.62455 -691.7204 645.3517 13.988404 35.301527 31 92160 0 187.03021 -529745.27 0 -529745.27 1264251.4 1427.0183 -186.86688 -679.06077 669.35933 15.331204 35.299288 32 92160 0 170.46271 -529745.59 0 -529745.59 1264251.4 1450.6042 -289.88329 -649.33278 723.50137 16.615395 34.264832 33 92160 0 161.16077 -529745.84 0 -529745.84 1264251.4 1464.3364 -345.28112 -635.57297 754.31963 17.127318 33.616779 34 92160 0 159.67735 -529746.16 0 -529746.16 1264251.4 1475.1217 -353.95174 -642.13786 752.39786 16.311298 33.29639 35 92160 0 161.46941 -529746.29 0 -529746.29 1264251.4 1481.5696 -357.81723 -639.34408 748.44594 15.747487 33.028975 36 92160 0 163.18039 -529746.37 0 -529746.37 1264251.4 1486.6544 -359.74348 -637.36979 744.53163 15.276291 32.884602 37 92160 0 162.64294 -529746.41 0 -529746.41 1264251.4 1487.7825 -361.26982 -638.58384 744.12792 15.050604 32.817433 38 92160 0 162.77735 -529746.45 0 -529746.45 1264251.4 1487.7112 -364.27889 -635.10025 743.80484 15.050963 32.755028 39 92160 0 162.26787 -529746.47 0 -529746.47 1264251.4 1487.7343 -365.36596 -635.56474 744.39414 15.049779 32.726089 40 92160 0 161.93908 -529746.49 0 -529746.49 1264251.4 1487.7802 -365.16482 -636.79812 744.75819 14.983729 32.682492 41 92160 0 162.26062 -529746.51 0 -529746.51 1264251.4 1487.6219 -365.33706 -635.50297 744.79747 14.889394 32.498031 42 92160 0 161.54529 -529746.53 0 -529746.53 1264251.4 1487.3081 -365.13777 -637.53442 745.82027 14.81305 32.397766 43 92160 0 160.87253 -529746.56 0 -529746.56 1264251.4 1485.8199 -365.95513 -637.24719 747.00662 14.83202 32.290318 44 92160 0 159.73546 -529746.63 0 -529746.63 1264251.4 1482.3861 -367.05161 -636.12806 749.24949 14.942222 32.189249 45 92160 0 156.51176 -529746.78 0 -529746.78 1264251.4 1474.6875 -368.91532 -636.2369 754.81945 15.197934 32.005831 46 92160 0 154.99962 -529746.89 0 -529746.89 1264251.4 1470.2654 -372.96563 -632.30091 757.26124 15.302942 31.68634 47 92160 0 152.24909 -529747.02 0 -529747.02 1264251.4 1472.5591 -378.43467 -637.37717 758.74454 14.972876 31.158128 48 92160 0 151.1817 -529747.12 0 -529747.12 1264251.4 1475.4196 -384.33714 -637.5374 758.22271 14.61659 30.525726 49 92160 0 152.43086 -529747.21 0 -529747.21 1264251.4 1476.1486 -385.86863 -632.98742 755.68688 14.510401 30.318673 50 92160 0 152.44065 -529747.24 0 -529747.24 1264251.4 1476.7951 -385.93498 -633.53817 755.06667 14.485056 30.250554 51 92160 0 151.7295 -529747.27 0 -529747.27 1264251.4 1477.0943 -386.58151 -635.32426 755.32969 14.488273 30.203311 52 92160 0 151.70995 -529747.29 0 -529747.29 1264251.4 1477.6568 -387.79568 -634.73128 754.85881 14.488216 30.08211 53 92160 0 151.83078 -529747.32 0 -529747.32 1264251.4 1478.4398 -388.29737 -634.65015 754.38565 14.502506 29.95781 54 92160 0 151.92723 -529747.33 0 -529747.33 1264251.4 1478.8508 -389.00669 -634.06241 754.28381 14.537018 29.817837 55 92160 0 151.33172 -529747.38 0 -529747.38 1264251.4 1480.0977 -392.51672 -633.58585 754.80884 14.756679 29.31122 56 92160 0 150.43521 -529747.42 0 -529747.42 1264251.4 1480.2996 -394.33674 -634.65722 755.789 14.87505 29.176876 57 92160 0 150.13367 -529747.43 0 -529747.43 1264251.4 1480.2581 -395.48578 -634.37128 756.28332 14.945605 29.111841 58 92160 0 150.16033 -529747.44 0 -529747.44 1264251.4 1479.9853 -395.86428 -633.63999 756.36153 14.957074 29.10366 59 92160 0 149.73582 -529747.45 0 -529747.45 1264251.4 1479.3471 -396.51344 -633.62616 757.33556 14.970475 29.127363 60 92160 0 148.89182 -529747.46 0 -529747.46 1264251.4 1477.5854 -399.06716 -631.84274 760.34418 15.04079 29.167837 61 92160 0 148.03084 -529747.49 0 -529747.49 1264251.4 1476.6976 -401.46939 -631.13566 762.88459 15.113043 29.166611 62 92160 0 147.60008 -529747.5 0 -529747.5 1264251.4 1476.9276 -402.48376 -631.64358 763.6652 15.109534 29.10817 63 92160 0 147.19558 -529747.52 0 -529747.52 1264251.4 1478.0417 -405.08348 -631.37147 764.71768 15.059084 28.899596 64 92160 0 146.64243 -529747.54 0 -529747.54 1264251.4 1480.5907 -411.09343 -629.56993 766.76753 15.071884 28.480659 65 92160 0 145.33865 -529747.57 0 -529747.57 1264251.4 1483.3444 -419.31073 -628.01777 770.1745 15.194992 28.051929 66 92160 0 144.08997 -529747.61 0 -529747.61 1264251.4 1483.0801 -422.95237 -627.8578 771.87107 15.228846 28.062882 67 92160 0 143.61593 -529747.65 0 -529747.65 1264251.4 1482.0177 -424.24367 -626.92621 772.47033 15.26102 28.173672 68 92160 0 142.86963 -529747.68 0 -529747.68 1264251.4 1480.0079 -425.33067 -626.06841 773.58513 15.303649 28.35127 69 92160 0 142.64985 -529747.69 0 -529747.69 1264251.4 1479.7921 -425.35467 -626.48794 773.96493 15.29328 28.332768 70 92160 0 142.57695 -529747.7 0 -529747.7 1264251.4 1479.6696 -425.25782 -626.68097 774.28256 15.290509 28.279392 71 92160 0 142.46077 -529747.7 0 -529747.7 1264251.4 1479.4097 -425.11343 -626.91395 774.56975 15.290454 28.25467 72 92160 0 142.2177 -529747.71 0 -529747.71 1264251.4 1478.7369 -424.81146 -627.27238 775.07267 15.314586 28.238233 73 92160 0 142.15822 -529747.71 0 -529747.71 1264251.4 1478.3637 -424.81156 -627.07744 775.0057 15.338497 28.294654 74 92160 0 141.98649 -529747.72 0 -529747.72 1264251.4 1477.4782 -424.80579 -626.71294 774.82871 15.373415 28.433497 75 92160 0 141.93713 -529747.72 0 -529747.72 1264251.4 1477.4809 -424.83025 -626.83923 774.85769 15.36197 28.430024 76 92160 0 141.76363 -529747.73 0 -529747.73 1264251.4 1478.1787 -425.06657 -627.8212 775.22427 15.280098 28.280555 77 92160 0 141.59901 -529747.74 0 -529747.74 1264251.4 1478.3839 -425.38596 -628.20089 775.35902 15.213957 28.194012 78 92160 0 141.35651 -529747.76 0 -529747.76 1264251.4 1477.7508 -425.69663 -627.98467 775.15251 15.207285 28.264797 79 92160 0 141.14628 -529747.78 0 -529747.78 1264251.4 1476.8752 -426.00814 -627.42819 774.86272 15.275884 28.410423 80 92160 0 140.97449 -529747.79 0 -529747.79 1264251.4 1476.2993 -426.34543 -627.03042 774.77624 15.30961 28.506455 81 92160 0 140.45215 -529747.8 0 -529747.8 1264251.4 1475.5639 -427.19188 -627.01555 775.09439 15.340004 28.61184 82 92160 0 138.92081 -529747.85 0 -529747.85 1264251.4 1474.4707 -430.54494 -627.16335 776.76361 15.384787 28.672043 83 92160 0 134.16827 -529748.01 0 -529748.01 1264251.4 1470.7838 -441.37795 -626.90106 781.76603 15.368573 28.619534 84 92160 0 130.64789 -529748.17 0 -529748.17 1264251.4 1467.4125 -448.18579 -627.28305 784.39777 15.296786 28.482527 85 92160 0 127.90544 -529748.26 0 -529748.26 1264251.4 1464.6017 -453.40277 -627.48256 786.24076 15.296104 28.353744 86 92160 0 126.67933 -529748.31 0 -529748.31 1264251.4 1463.1909 -456.04821 -627.10466 787.10723 15.365787 28.305369 87 92160 0 126.22199 -529748.33 0 -529748.33 1264251.4 1462.6857 -457.01925 -627.00046 787.49207 15.35238 28.28485 88 92160 0 126.11951 -529748.34 0 -529748.34 1264251.4 1462.6414 -457.14798 -627.13489 787.61522 15.331802 28.282045 89 92160 0 126.06933 -529748.34 0 -529748.34 1264251.4 1462.6799 -457.31074 -627.16115 787.80516 15.334923 28.277687 90 92160 0 126.02489 -529748.34 0 -529748.34 1264251.4 1462.7084 -457.47412 -627.15964 787.98132 15.32586 28.262679 91 92160 0 125.92293 -529748.35 0 -529748.35 1264251.4 1462.7352 -457.94197 -627.02443 788.45532 15.33755 28.212153 92 92160 0 125.79888 -529748.35 0 -529748.35 1264251.4 1462.7469 -458.50839 -626.84188 789.01812 15.344604 28.14519 93 92160 0 125.73336 -529748.35 0 -529748.35 1264251.4 1462.7093 -458.72982 -626.77939 789.15926 15.33495 28.116217 94 92160 0 125.52796 -529748.36 0 -529748.36 1264251.4 1462.5677 -459.44618 -626.53763 789.54761 15.344976 28.022263 95 92160 0 125.37673 -529748.36 0 -529748.36 1264251.4 1462.5738 -460.10402 -626.3396 789.97791 15.377725 27.971682 96 92160 0 125.15854 -529748.36 0 -529748.36 1264251.4 1462.6768 -461.05549 -626.14573 790.64911 15.399008 27.923081 97 92160 0 124.65153 -529748.37 0 -529748.37 1264251.4 1462.8764 -463.08906 -625.83272 792.09594 15.442734 27.858299 98 92160 0 124.52523 -529748.37 0 -529748.37 1264251.4 1462.9021 -463.71792 -625.60848 792.4641 15.481118 27.843853 99 92160 0 124.52064 -529748.37 0 -529748.37 1264251.4 1462.8951 -463.88383 -625.44932 792.44191 15.490272 27.832598 100 92160 0 124.50106 -529748.37 0 -529748.37 1264251.4 1462.9218 -464.04122 -625.37741 792.4323 15.488981 27.814909 101 92160 0 124.47966 -529748.37 0 -529748.37 1264251.4 1463.0862 -464.47536 -625.17193 792.51964 15.492348 27.775132 102 92160 0 124.39702 -529748.37 0 -529748.37 1264251.4 1463.4701 -465.40916 -624.86989 792.85364 15.508175 27.697343 103 92160 0 124.2568 -529748.38 0 -529748.38 1264251.4 1463.6641 -465.96146 -624.93226 793.27451 15.515874 27.668921 104 92160 0 124.13631 -529748.38 0 -529748.38 1264251.4 1463.7761 -466.4402 -624.92696 793.66082 15.524411 27.655713 105 92160 0 124.12268 -529748.38 0 -529748.38 1264251.4 1463.6995 -466.51289 -624.81861 793.69761 15.530028 27.664833 106 92160 0 124.06921 -529748.38 0 -529748.38 1264251.4 1463.5378 -466.58344 -624.74673 793.77565 15.536149 27.683008 107 92160 0 123.62389 -529748.38 0 -529748.38 1264251.4 1462.6744 -467.09159 -624.71111 794.427 15.562059 27.788479 108 92160 0 123.53155 -529748.39 0 -529748.39 1264251.4 1462.4713 -467.30111 -624.57549 794.59777 15.580539 27.817307 109 92160 0 123.61236 -529748.39 0 -529748.39 1264251.4 1462.8897 -467.43106 -624.62159 794.50661 15.559227 27.774123 110 92160 0 123.66235 -529748.39 0 -529748.39 1264251.4 1463.3946 -467.60694 -624.80055 794.41084 15.525084 27.718557 111 92160 0 123.6631 -529748.39 0 -529748.39 1264251.4 1463.4989 -467.72688 -624.78271 794.34921 15.523349 27.70371 112 92160 0 123.65582 -529748.39 0 -529748.39 1264251.4 1463.4182 -467.93657 -624.51419 794.23434 15.533488 27.710364 113 92160 0 123.59338 -529748.39 0 -529748.39 1264251.4 1463.338 -468.18366 -624.37424 794.24081 15.543505 27.72065 114 92160 0 123.39228 -529748.4 0 -529748.4 1264251.4 1463.334 -468.66317 -624.49397 794.60885 15.556823 27.72619 115 92160 0 123.2358 -529748.4 0 -529748.4 1264251.4 1463.2899 -468.97151 -624.61097 794.89703 15.55441 27.723796 116 92160 0 122.99315 -529748.4 0 -529748.4 1264251.4 1462.9419 -469.50265 -624.45984 795.37262 15.543999 27.721447 117 92160 0 122.55755 -529748.4 0 -529748.4 1264251.4 1462.3371 -470.4314 -624.23306 796.12524 15.57339 27.751652 118 92160 0 122.03867 -529748.41 0 -529748.41 1264251.4 1461.8445 -471.44552 -624.28296 796.75648 15.616875 27.815334 119 92160 0 121.84713 -529748.42 0 -529748.42 1264251.4 1461.8084 -471.9088 -624.35823 796.83755 15.610179 27.846348 120 92160 0 121.83629 -529748.42 0 -529748.42 1264251.4 1461.9299 -472.2361 -624.18498 796.70611 15.623016 27.865329 121 92160 0 121.88034 -529748.42 0 -529748.42 1264251.4 1462.1669 -472.3867 -624.13918 796.54353 15.609907 27.848943 122 92160 0 121.92146 -529748.42 0 -529748.42 1264251.4 1462.3805 -472.43442 -624.18168 796.43572 15.590366 27.816712 123 92160 0 121.97421 -529748.43 0 -529748.43 1264251.4 1462.6057 -472.48248 -624.2006 796.32447 15.575543 27.781622 124 92160 0 121.98332 -529748.43 0 -529748.43 1264251.4 1462.7742 -472.53875 -624.28553 796.23641 15.56046 27.756507 125 92160 0 121.97582 -529748.43 0 -529748.43 1264251.4 1462.8984 -472.63763 -624.33328 796.15593 15.546725 27.737881 126 92160 0 121.87803 -529748.43 0 -529748.43 1264251.4 1462.7558 -472.79707 -624.32468 796.19995 15.553728 27.754209 127 92160 0 121.62088 -529748.43 0 -529748.43 1264251.4 1462.2895 -473.02784 -624.39906 796.33736 15.569641 27.813418 128 92160 0 121.22708 -529748.44 0 -529748.44 1264251.4 1461.2729 -473.51247 -624.07918 796.51846 15.620409 27.932004 129 92160 0 120.32662 -529748.45 0 -529748.45 1264251.4 1459.8558 -474.65078 -624.22517 797.07298 15.650681 28.062333 130 92160 0 119.27432 -529748.47 0 -529748.47 1264251.4 1458.7886 -475.96941 -624.99621 797.74201 15.641988 28.142515 131 92160 0 119.21069 -529748.47 0 -529748.47 1264251.4 1458.968 -476.35375 -624.98214 797.61708 15.634747 28.116198 132 92160 0 119.19619 -529748.48 0 -529748.48 1264251.4 1459.3336 -476.62391 -625.12113 797.42766 15.58513 28.064889 133 92160 0 119.21962 -529748.48 0 -529748.48 1264251.4 1459.6269 -476.83733 -625.13073 797.27749 15.561854 28.035657 134 92160 0 119.26163 -529748.48 0 -529748.48 1264251.4 1459.9066 -477.03434 -625.08735 797.14081 15.548957 28.021624 135 92160 0 119.28133 -529748.48 0 -529748.48 1264251.4 1460.148 -477.23587 -625.0681 797.05489 15.542337 28.011535 136 92160 0 119.25418 -529748.48 0 -529748.48 1264251.4 1460.2178 -477.38163 -625.07361 797.07088 15.539751 28.004253 137 92160 0 119.19846 -529748.48 0 -529748.48 1264251.4 1460.2147 -477.55114 -625.06817 797.16135 15.539515 27.993998 138 92160 0 119.07313 -529748.48 0 -529748.48 1264251.4 1460.1555 -478.04574 -624.89035 797.45868 15.554478 27.972416 139 92160 0 118.68187 -529748.48 0 -529748.48 1264251.4 1459.9679 -479.25803 -624.6642 798.28499 15.576754 27.940098 140 92160 0 117.69514 -529748.49 0 -529748.49 1264251.4 1459.5416 -481.88119 -624.57502 800.15082 15.614509 27.897638 141 92160 0 116.77704 -529748.49 0 -529748.49 1264251.4 1459.1309 -484.67171 -624.12813 801.98042 15.673696 27.866296 142 92160 0 116.48041 -529748.49 0 -529748.49 1264251.4 1459.0162 -485.81979 -623.75515 802.57488 15.698955 27.853683 143 92160 0 116.31084 -529748.49 0 -529748.49 1264251.4 1459.0187 -486.38956 -623.69661 802.81346 15.6975 27.846868 144 92160 0 116.26379 -529748.5 0 -529748.5 1264251.4 1459.1016 -486.67106 -623.63916 802.86359 15.701426 27.848501 145 92160 0 116.2529 -529748.5 0 -529748.5 1264251.4 1459.2088 -486.75662 -623.69345 802.83377 15.699342 27.850863 146 92160 0 116.26447 -529748.5 0 -529748.5 1264251.4 1459.2685 -486.72276 -623.75231 802.75305 15.692586 27.852874 147 92160 0 116.32147 -529748.5 0 -529748.5 1264251.4 1459.2881 -486.54404 -623.7796 802.54273 15.689079 27.857126 148 92160 0 116.41507 -529748.5 0 -529748.5 1264251.4 1459.292 -486.11362 -623.93317 802.108 15.67533 27.869592 149 92160 0 116.41171 -529748.5 0 -529748.5 1264251.4 1459.2571 -486.00053 -624.02147 802.0339 15.669649 27.875744 150 92160 0 116.40433 -529748.5 0 -529748.5 1264251.4 1459.1758 -485.92763 -624.03516 802.0135 15.670611 27.882692 151 92160 0 116.39353 -529748.5 0 -529748.5 1264251.4 1459.0633 -485.81958 -624.06316 801.98369 15.668284 27.890523 152 92160 0 116.37591 -529748.5 0 -529748.5 1264251.4 1458.8074 -485.53306 -624.14659 801.88099 15.662308 27.903071 153 92160 0 116.37211 -529748.5 0 -529748.5 1264251.4 1458.6927 -485.38299 -624.19336 801.81506 15.658859 27.908475 154 92160 0 116.38023 -529748.5 0 -529748.5 1264251.4 1458.7176 -485.35106 -624.22591 801.77673 15.657286 27.90704 155 92160 0 116.39669 -529748.5 0 -529748.5 1264251.4 1458.7434 -485.29104 -624.26233 801.71309 15.654424 27.905083 156 92160 0 116.43003 -529748.5 0 -529748.5 1264251.4 1458.7728 -485.18761 -624.29512 801.59951 15.648738 27.904057 157 92160 0 116.45007 -529748.5 0 -529748.5 1264251.4 1458.7578 -485.10168 -624.30588 801.50737 15.647095 27.909919 158 92160 0 116.46037 -529748.5 0 -529748.5 1264251.4 1458.7078 -484.90309 -624.42356 801.34385 15.63958 27.920238 159 92160 0 116.50358 -529748.5 0 -529748.5 1264251.4 1458.5979 -484.49952 -624.58766 801.00012 15.626261 27.938943 160 92160 0 116.5354 -529748.5 0 -529748.5 1264251.4 1458.5517 -484.33961 -624.60594 800.8575 15.623228 27.943648 161 92160 0 116.53849 -529748.5 0 -529748.5 1264251.4 1458.5349 -484.28106 -624.63841 800.83203 15.622288 27.939331 162 92160 0 116.5358 -529748.5 0 -529748.5 1264251.4 1458.5083 -484.23545 -624.66539 800.82192 15.620536 27.935263 163 92160 0 116.53177 -529748.5 0 -529748.5 1264251.4 1458.4864 -484.21316 -624.67797 800.8174 15.620524 27.934104 164 92160 0 116.52556 -529748.5 0 -529748.5 1264251.4 1458.4695 -484.21024 -624.68254 800.81385 15.621531 27.936983 165 92160 0 116.50092 -529748.5 0 -529748.5 1264251.4 1458.3915 -484.1882 -624.70054 800.79183 15.623577 27.95005 166 92160 0 116.49544 -529748.5 0 -529748.5 1264251.4 1458.352 -484.15904 -624.70666 800.76716 15.622741 27.953888 167 92160 0 116.49696 -529748.5 0 -529748.5 1264251.4 1458.3213 -484.09318 -624.73729 800.7129 15.617205 27.949108 168 92160 0 116.48739 -529748.5 0 -529748.5 1264251.4 1458.285 -484.00326 -624.81962 800.63642 15.608407 27.943276 169 92160 0 116.46448 -529748.5 0 -529748.5 1264251.4 1458.2583 -483.98452 -624.88036 800.60571 15.608545 27.948277 170 92160 0 116.44792 -529748.5 0 -529748.5 1264251.4 1458.224 -483.9848 -624.89541 800.57586 15.609921 27.956471 171 92160 0 116.4353 -529748.5 0 -529748.5 1264251.4 1458.1844 -483.98442 -624.89411 800.53684 15.609904 27.966362 172 92160 0 116.4306 -529748.5 0 -529748.5 1264251.4 1458.1684 -483.98175 -624.89484 800.5104 15.610364 27.970632 173 92160 0 116.42877 -529748.5 0 -529748.5 1264251.4 1458.1689 -483.98699 -624.89557 800.50151 15.60942 27.968683 174 92160 0 116.41834 -529748.5 0 -529748.5 1264251.4 1458.1712 -484.00113 -624.91507 800.50907 15.606947 27.964301 175 92160 0 116.38708 -529748.5 0 -529748.5 1264251.4 1458.1656 -484.03753 -624.96686 800.53799 15.60469 27.956568 176 92160 0 116.32722 -529748.5 0 -529748.5 1264251.4 1458.123 -484.13652 -625.00481 800.58594 15.602245 27.944269 177 92160 0 116.16698 -529748.5 0 -529748.5 1264251.4 1457.9364 -484.39646 -625.03902 800.68663 15.604598 27.934841 178 92160 0 115.67319 -529748.51 0 -529748.51 1264251.4 1457.3532 -485.12704 -625.20662 800.99146 15.614195 27.937937 179 92160 0 115.36657 -529748.51 0 -529748.51 1264251.4 1456.9963 -485.64249 -625.25412 801.19711 15.621041 27.949665 180 92160 0 115.16498 -529748.51 0 -529748.51 1264251.4 1456.7996 -486.00653 -625.29818 801.34867 15.628913 27.96111 181 92160 0 114.97651 -529748.51 0 -529748.51 1264251.4 1456.6519 -486.37155 -625.35085 801.49816 15.62761 27.967312 182 92160 0 114.84194 -529748.51 0 -529748.51 1264251.4 1456.5685 -486.69201 -625.3507 801.60685 15.619646 27.962831 183 92160 0 114.70933 -529748.51 0 -529748.51 1264251.4 1456.5088 -487.01727 -625.36349 801.71259 15.616474 27.953915 184 92160 0 114.54315 -529748.51 0 -529748.51 1264251.4 1456.4426 -487.36481 -625.44834 801.84743 15.61288 27.946019 185 92160 0 114.45539 -529748.51 0 -529748.51 1264251.4 1456.3855 -487.54862 -625.47074 801.93457 15.610323 27.945806 186 92160 0 114.35539 -529748.51 0 -529748.51 1264251.4 1456.2966 -487.7766 -625.4538 802.05764 15.615323 27.951236 187 92160 0 114.31561 -529748.51 0 -529748.51 1264251.4 1456.2587 -487.86792 -625.44391 802.11827 15.618602 27.954928 188 92160 0 114.3142 -529748.51 0 -529748.51 1264251.4 1456.2556 -487.8783 -625.43467 802.14083 15.618234 27.955279 189 92160 0 114.3133 -529748.51 0 -529748.51 1264251.4 1456.2506 -487.89388 -625.41688 802.15984 15.619592 27.955453 190 92160 0 114.31018 -529748.51 0 -529748.51 1264251.4 1456.2476 -487.90573 -625.41137 802.169 15.6203 27.955231 191 92160 0 114.29441 -529748.51 0 -529748.51 1264251.4 1456.2397 -487.94669 -625.40976 802.20885 15.620951 27.95431 192 92160 0 114.27472 -529748.51 0 -529748.51 1264251.4 1456.228 -488.01384 -625.39001 802.2711 15.623659 27.952981 193 92160 0 114.25077 -529748.51 0 -529748.51 1264251.4 1456.2177 -488.12749 -625.33794 802.37656 15.627313 27.950246 194 92160 0 114.2356 -529748.51 0 -529748.51 1264251.4 1456.2192 -488.18324 -625.3292 802.42696 15.627674 27.948417 195 92160 0 114.20399 -529748.51 0 -529748.51 1264251.4 1456.2313 -488.33656 -625.28278 802.54419 15.630867 27.944488 196 92160 0 114.18182 -529748.51 0 -529748.51 1264251.4 1456.2445 -488.44971 -625.24937 802.62873 15.633335 27.941829 197 92160 0 114.16712 -529748.51 0 -529748.51 1264251.4 1456.2552 -488.52135 -625.2325 802.68294 15.633871 27.94001 198 92160 0 114.16364 -529748.51 0 -529748.51 1264251.4 1456.2606 -488.5575 -625.21215 802.70589 15.634524 27.939114 199 92160 0 114.15343 -529748.51 0 -529748.51 1264251.4 1456.2676 -488.60217 -625.20515 802.73797 15.634681 27.93787 200 92160 0 114.142 -529748.51 0 -529748.51 1264251.4 1456.2734 -488.65644 -625.19096 802.77558 15.63579 27.936591 201 92160 0 114.13204 -529748.51 0 -529748.51 1264251.4 1456.275 -488.70711 -625.17176 802.81289 15.636959 27.935225 202 92160 0 114.12402 -529748.51 0 -529748.51 1264251.4 1456.2755 -488.7375 -625.16588 802.83739 15.637514 27.934412 203 92160 0 114.1221 -529748.51 0 -529748.51 1264251.4 1456.2743 -488.7397 -625.16835 802.83999 15.637648 27.9345 204 92160 0 114.12118 -529748.51 0 -529748.51 1264251.4 1456.2717 -488.74127 -625.1669 802.84128 15.637945 27.934728 205 92160 0 114.11746 -529748.51 0 -529748.51 1264251.4 1456.2669 -488.74348 -625.17106 802.84676 15.638063 27.9351 206 92160 0 114.11174 -529748.51 0 -529748.51 1264251.4 1456.2564 -488.75022 -625.17099 802.85741 15.638878 27.936035 207 92160 0 114.11223 -529748.51 0 -529748.51 1264251.4 1456.2548 -488.75283 -625.16528 802.85836 15.639333 27.936228 208 92160 0 114.11242 -529748.51 0 -529748.51 1264251.4 1456.2567 -488.7537 -625.16572 802.85816 15.639101 27.936019 209 92160 0 114.11228 -529748.51 0 -529748.51 1264251.4 1456.2583 -488.75533 -625.16615 802.85806 15.638909 27.93589 210 92160 0 114.11176 -529748.51 0 -529748.51 1264251.4 1456.2622 -488.76014 -625.16674 802.85808 15.638587 27.935686 211 92160 0 114.1094 -529748.51 0 -529748.51 1264251.4 1456.2737 -488.77705 -625.1685 802.85897 15.637527 27.935419 212 92160 0 114.10579 -529748.51 0 -529748.51 1264251.4 1456.2799 -488.79724 -625.16534 802.86273 15.637115 27.936103 213 92160 0 114.09617 -529748.51 0 -529748.51 1264251.4 1456.2761 -488.82922 -625.15841 802.87374 15.63772 27.938268 214 92160 0 114.08261 -529748.51 0 -529748.51 1264251.4 1456.2689 -488.86791 -625.15318 802.88947 15.638451 27.940897 215 92160 0 114.07446 -529748.51 0 -529748.51 1264251.4 1456.2642 -488.88503 -625.15576 802.89956 15.63864 27.941802 216 92160 0 114.06719 -529748.51 0 -529748.51 1264251.4 1456.2576 -488.89494 -625.16112 802.91057 15.639001 27.941878 217 92160 0 114.06612 -529748.51 0 -529748.51 1264251.4 1456.2544 -488.89541 -625.16064 802.91287 15.639167 27.941787 218 92160 0 114.06537 -529748.51 0 -529748.51 1264251.4 1456.2503 -488.89375 -625.16046 802.91474 15.639255 27.941642 219 92160 0 114.06407 -529748.51 0 -529748.51 1264251.4 1456.2452 -488.89166 -625.16132 802.91722 15.639562 27.94158 220 92160 0 114.06214 -529748.51 0 -529748.51 1264251.4 1456.2384 -488.88931 -625.16265 802.91994 15.639931 27.941636 221 92160 0 114.06085 -529748.51 0 -529748.51 1264251.4 1456.2339 -488.88715 -625.16414 802.92049 15.640132 27.941916 222 92160 0 114.05883 -529748.51 0 -529748.51 1264251.4 1456.2245 -488.88139 -625.1666 802.92026 15.64098 27.942725 223 92160 0 114.0573 -529748.51 0 -529748.51 1264251.4 1456.2148 -488.87361 -625.1693 802.91793 15.641544 27.943396 224 92160 0 114.0577 -529748.51 0 -529748.51 1264251.4 1456.2148 -488.87084 -625.17084 802.91431 15.64115 27.943216 225 92160 0 114.05996 -529748.51 0 -529748.51 1264251.4 1456.2219 -488.86773 -625.17432 802.90413 15.640325 27.942509 226 92160 0 114.06098 -529748.51 0 -529748.51 1264251.4 1456.2269 -488.8671 -625.17688 802.8981 15.639629 27.942164 227 92160 0 114.0632 -529748.51 0 -529748.51 1264251.4 1456.2404 -488.86669 -625.18409 802.87983 15.637996 27.941766 228 92160 0 114.06491 -529748.51 0 -529748.51 1264251.4 1456.247 -488.86579 -625.18651 802.86695 15.637421 27.941809 229 92160 0 114.06602 -529748.51 0 -529748.51 1264251.4 1456.2496 -488.86394 -625.1876 802.85629 15.636763 27.941809 230 92160 0 114.06464 -529748.51 0 -529748.51 1264251.4 1456.2463 -488.86338 -625.18898 802.85509 15.63677 27.941906 231 92160 0 114.05881 -529748.51 0 -529748.51 1264251.4 1456.2328 -488.86443 -625.19198 802.86071 15.637994 27.942305 232 92160 0 114.05403 -529748.51 0 -529748.51 1264251.4 1456.2226 -488.8654 -625.19513 802.86595 15.63838 27.942379 233 92160 0 114.04933 -529748.51 0 -529748.51 1264251.4 1456.2107 -488.86775 -625.19499 802.8719 15.639242 27.942597 234 92160 0 114.04363 -529748.51 0 -529748.51 1264251.4 1456.1992 -488.8727 -625.19557 802.87904 15.640147 27.942814 235 92160 0 114.0397 -529748.51 0 -529748.51 1264251.4 1456.1958 -488.87794 -625.19879 802.88283 15.640356 27.942889 236 92160 0 114.03938 -529748.51 0 -529748.51 1264251.4 1456.1983 -488.88205 -625.19813 802.88217 15.64033 27.942923 237 92160 0 114.03988 -529748.51 0 -529748.51 1264251.4 1456.2095 -488.89246 -625.19745 802.8788 15.639435 27.942678 238 92160 0 114.04013 -529748.51 0 -529748.51 1264251.4 1456.217 -488.89895 -625.19761 802.87669 15.638939 27.942553 239 92160 0 114.04013 -529748.51 0 -529748.51 1264251.4 1456.2169 -488.89915 -625.19733 802.8768 15.638964 27.942545 240 92160 0 114.03994 -529748.51 0 -529748.51 1264251.4 1456.2165 -488.90036 -625.19632 802.87744 15.638958 27.942462 241 92160 0 114.03918 -529748.51 0 -529748.51 1264251.4 1456.2161 -488.9026 -625.19592 802.87884 15.638835 27.942302 242 92160 0 114.03617 -529748.51 0 -529748.51 1264251.4 1456.2143 -488.90997 -625.19576 802.88419 15.638734 27.941928 243 92160 0 114.03436 -529748.51 0 -529748.51 1264251.4 1456.213 -488.91598 -625.19393 802.88838 15.638709 27.941682 244 92160 0 114.03202 -529748.51 0 -529748.51 1264251.4 1456.2121 -488.92301 -625.19308 802.89388 15.638764 27.94159 245 92160 0 114.03072 -529748.51 0 -529748.51 1264251.4 1456.2117 -488.92771 -625.19178 802.89726 15.639019 27.9417 246 92160 0 114.02765 -529748.51 0 -529748.51 1264251.4 1456.211 -488.94023 -625.18782 802.90446 15.639325 27.941787 247 92160 0 114.023 -529748.51 0 -529748.51 1264251.4 1456.2105 -488.95414 -625.18742 802.91341 15.639531 27.941804 248 92160 0 114.01734 -529748.51 0 -529748.51 1264251.4 1456.21 -488.97196 -625.18599 802.92539 15.639985 27.941565 249 92160 0 114.01156 -529748.51 0 -529748.51 1264251.4 1456.2086 -488.99387 -625.18009 802.93861 15.639965 27.940798 250 92160 0 114.00669 -529748.51 0 -529748.51 1264251.4 1456.2065 -489.00522 -625.18124 802.9478 15.640016 27.940465 251 92160 0 113.999 -529748.51 0 -529748.51 1264251.4 1456.2001 -489.02314 -625.17997 802.964 15.640737 27.94018 252 92160 0 113.98735 -529748.51 0 -529748.51 1264251.4 1456.1889 -489.05419 -625.17269 802.98882 15.641355 27.939556 253 92160 0 113.98523 -529748.51 0 -529748.51 1264251.4 1456.1874 -489.05847 -625.17328 802.99132 15.641274 27.939569 254 92160 0 113.98508 -529748.51 0 -529748.51 1264251.4 1456.1874 -489.05782 -625.17438 802.98927 15.641404 27.939836 255 92160 0 113.98546 -529748.51 0 -529748.51 1264251.4 1456.1879 -489.05764 -625.17388 802.98627 15.641155 27.939948 256 92160 0 113.98546 -529748.51 0 -529748.51 1264251.4 1456.1879 -489.05764 -625.17388 802.98627 15.641155 27.939948 Loop time of 282.462 on 2 procs for 256 steps with 92160 atoms 80.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -529729.07212789 -529748.509322022 -529748.509322022 Force two-norm initial, final = 4.9674995 0.0017033232 Force max component initial, final = 0.30739334 8.3508828e-05 Final line search alpha, max atom move = 0.0078125 6.5241272e-07 Iterations, force evaluations = 256 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.32 | 258.87 | 259.42 | 3.4 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 21.366 | 21.877 | 22.387 | 10.9 | 7.74 Output | 0.17171 | 0.18651 | 0.2013 | 3.4 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.528 | | | 0.54 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 40838 ave 40839 max 40837 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 4.61953e+06 ave 4.62144e+06 max 4.61762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 9239056 Ave neighs/atom = 100.25017 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 256 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) = 59.63 | 59.63 | 59.63 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 256 92160 0 113.98546 -529748.51 0 -529748.51 1264251.4 1456.1879 -489.05764 -625.17388 802.98627 15.641155 27.939948 257 92160 0 50.787205 -529748.66 0 -529748.66 1264281 1081.8402 -391.41408 -538.06454 822.65005 -26.981334 -16.804056 258 92160 0 12.826108 -529748.78 0 -529748.78 1264298.8 724.86536 -270.82497 -415.56207 831.64211 64.57862 31.577401 259 92160 0 -1.609683 -529748.86 0 -529748.86 1264305.4 391.32274 -133.61996 -262.53183 820.35228 -252.01291 -125.94424 260 92160 0 -11.698151 -529748.94 0 -529748.94 1264310 59.901959 2.262746 -97.259157 794.25569 83.33928 40.056749 261 92160 0 -7.3202211 -529748.98 0 -529748.98 1264307.7 -105.87205 74.217089 9.6942974 737.3863 -51.85813 -24.632271 262 92160 0 1.0798848 -529749.01 0 -529749.01 1264303.6 -121.03455 76.701769 47.572435 655.02559 97.200435 48.890177 263 92160 0 6.1587729 -529749.05 0 -529749.05 1264301 -92.708152 56.949597 54.234874 565.19734 -43.539723 -21.343446 264 92160 0 2.4500029 -529749.08 0 -529749.08 1264302.6 -30.40491 15.267335 22.487584 466.44186 76.914154 38.178829 265 92160 0 -2.0603075 -529749.1 0 -529749.1 1264304.6 31.614359 -21.494644 -16.300637 367.76451 -68.417667 -33.766857 266 92160 0 -4.6545971 -529749.12 0 -529749.12 1264305.6 78.603283 -45.395717 -47.171357 271.00925 -14.597501 -7.1240869 267 92160 0 0.47296255 -529749.12 0 -529749.12 1264303.1 49.051216 -18.410599 -29.221729 254.12464 57.89415 28.503072 268 92160 0 14.094678 -529749.13 0 -529749.13 1264296.5 -54.414072 69.409375 27.28873 184.59654 -102.62458 -51.452703 269 92160 0 21.818063 -529749.13 0 -529749.13 1264292.6 -146.07186 137.49847 74.027578 112.03729 -88.776864 -44.419525 270 92160 0 16.766208 -529749.13 0 -529749.13 1264295 -134.19657 119.57787 64.91732 107.50564 2.1264748 0.9719042 271 92160 0 -8.4436502 -529749.14 0 -529749.14 1264306.9 -56.617269 20.232289 11.054029 81.098002 -10.939878 -4.6055376 272 92160 0 -4.7108275 -529749.14 0 -529749.14 1264305.2 -42.961956 17.839146 10.990328 76.899418 10.379861 5.3575535 273 92160 0 6.8239148 -529749.14 0 -529749.14 1264299.7 7.0607885 6.4136564 6.9972994 59.990964 -16.185106 -9.0650099 274 92160 0 8.9459763 -529749.14 0 -529749.14 1264298.7 23.744656 0.02141203 3.0718609 52.155205 -2.9995215 -2.3330456 275 92160 0 -4.0620003 -529749.14 0 -529749.14 1264304.8 2.7470756 -6.7654738 -8.1676028 47.641867 16.945027 9.9067642 276 92160 0 -23.630158 -529749.14 0 -529749.14 1264314 -30.894717 -15.276369 -24.719388 38.517241 10.211609 8.9420332 277 92160 0 -17.707587 -529749.14 0 -529749.14 1264311.2 -23.862438 -10.363909 -18.896415 37.741509 -1.6255304 1.2032949 278 92160 0 0.064441525 -529749.14 0 -529749.14 1264302.8 -2.5444248 3.8550401 -1.1172908 34.637499 4.4137347 0.35087667 279 92160 0 2.3810522 -529749.14 0 -529749.14 1264301.7 1.06973 4.9652776 1.1081491 33.126539 -2.2983277 -2.0468405 280 92160 0 2.201903 -529749.14 0 -529749.14 1264301.8 8.2595751 -2.3688916 0.71502563 21.188377 8.9977717 11.440047 281 92160 0 1.0214369 -529749.14 0 -529749.14 1264302.3 13.076667 -9.2390814 -0.7732744 9.4993241 -0.29117792 8.0048294 282 92160 0 0.52769989 -529749.14 0 -529749.14 1264302.6 10.080569 -7.3490092 -1.1484598 9.5125139 -1.5973101 -0.27599178 283 92160 0 0.19189163 -529749.14 0 -529749.14 1264302.7 7.1933127 -5.3227731 -1.2948646 9.3857432 2.4455964 0.82295194 284 92160 0 -0.32939478 -529749.14 0 -529749.14 1264303 1.6415908 -1.1613286 -1.4684466 8.9971455 -1.5220977 -1.5565095 285 92160 0 -0.34942845 -529749.14 0 -529749.14 1264303 0.50850829 -0.20860417 -1.3481895 8.7887887 -0.56792701 -0.79073862 286 92160 0 -0.16264835 -529749.14 0 -529749.14 1264302.9 0.59164494 -0.059431326 -1.0201587 8.4643972 0.92450918 0.48277356 287 92160 0 0.36622767 -529749.14 0 -529749.14 1264302.6 0.80111018 0.33844082 -0.040867984 7.1777273 -1.6007605 0.11065777 288 92160 0 0.7568739 -529749.14 0 -529749.14 1264302.4 0.59186432 0.5393646 1.1393928 4.5742976 2.2785796 1.3545189 289 92160 0 0.86287416 -529749.14 0 -529749.14 1264302.4 -0.249781 0.37234284 2.4660606 -0.67178367 1.0828169 -0.89656018 290 92160 0 0.86287416 -529749.14 0 -529749.14 1264302.4 -0.249781 0.37234284 2.4660606 -0.67178367 1.0828169 -0.89656018 Loop time of 43.8686 on 2 procs for 34 steps with 92160 atoms 81.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -529748.509322025 -529749.140700973 -529749.140700973 Force two-norm initial, final = 1377.6212 5.1831556 Force max component initial, final = 1149.0541 4.1874922 Final line search alpha, max atom move = 3.6438967e-10 1.5258789e-09 Iterations, force evaluations = 34 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.792 | 39.815 | 39.839 | 0.4 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.1114 | 3.1394 | 3.1674 | 1.6 | 7.16 Output | 0.012653 | 0.013 | 0.013347 | 0.3 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9009 | | | 2.05 Nlocal: 46080 ave 46080 max 46080 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 40849 ave 40850 max 40848 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 4.6168e+06 ave 4.62368e+06 max 4.60992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 9233600 Ave neighs/atom = 100.19097 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:05:29