LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Reading data file ... triclinic box = (0 0 0) to (275.48249 416.29299 91.353154) with tilt (0 -0.063756928 0) 2 by 2 by 1 MPI processor grid reading atoms ... 660765 atoms reading velocities ... 660765 velocities read_data CPU = 1.941 seconds Changing box ... triclinic box = (0 0 0) to (275.48249 416.29299 91.353154) with tilt (0 -0.063756928 0) Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1134) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_195478838873_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 88 133 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 94.68 | 95.09 | 95.51 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 660765 0 174.19684 -5879502.7 0 -5879502.7 10476510 138.73926 54.759731 329.09153 0.00067627476 0.026361093 116.19027 1 660765 0 171.16992 -5879535.1 0 -5879535.1 10476510 132.4516 53.814953 327.24321 0.034279644 0.010977909 99.388297 2 660765 0 165.86111 -5879559 0 -5879559 10476510 134.30761 38.681591 324.59414 0.1536072 -0.012144891 89.4846 3 660765 0 160.88145 -5879575.5 0 -5879575.5 10476510 131.60172 33.318833 317.72382 0.29930606 -0.10115919 93.805785 4 660765 0 153.62801 -5879585.3 0 -5879585.3 10476510 120.08727 27.077175 313.71959 0.59039493 -0.21455923 94.424405 5 660765 0 143.39484 -5879596.7 0 -5879596.7 10476510 109.0851 15.251385 305.84805 1.3478293 -0.44654092 95.057043 6 660765 0 134.63001 -5879607.8 0 -5879607.8 10476510 98.288103 11.09796 294.50397 1.4005276 -0.27552952 102.54419 7 660765 0 130.18994 -5879618.9 0 -5879618.9 10476510 99.63764 4.5468528 286.38534 0.93875169 -0.012757446 102.35121 8 660765 0 130.49098 -5879626.6 0 -5879626.6 10476510 107.40112 2.668532 281.40329 0.60690743 0.044672347 101.44018 9 660765 0 127.15189 -5879632.5 0 -5879632.5 10476510 109.32299 -1.3296776 273.46234 0.48293204 -0.033084056 99.425351 10 660765 0 119.75464 -5879639.7 0 -5879639.7 10476510 105.46652 -10.347703 264.14509 0.032478257 -0.11557752 94.195863 11 660765 0 108.86736 -5879646.9 0 -5879646.9 10476510 96.956665 -21.530797 251.17621 -0.33355291 -0.16437913 91.489608 12 660765 0 94.998532 -5879659.3 0 -5879659.3 10476510 83.741029 -31.061248 232.31582 -1.1924857 -0.25204979 95.192297 13 660765 0 90.785924 -5879670.2 0 -5879670.2 10476510 80.74305 -33.088907 224.70363 -0.58613855 -0.051877702 95.255405 14 660765 0 86.35461 -5879677.7 0 -5879677.7 10476510 77.317541 -36.322369 218.06866 -0.49230266 -0.068269345 94.157125 15 660765 0 82.118999 -5879682.6 0 -5879682.6 10476510 74.506919 -40.928028 212.77811 -0.051668287 -0.063509704 92.666374 16 660765 0 80.536557 -5879685.2 0 -5879685.2 10476510 75.577302 -44.876545 210.90891 0.17062284 0.045466567 90.627961 17 660765 0 76.557233 -5879687.7 0 -5879687.7 10476510 74.038415 -53.346595 208.97988 0.25750665 0.088805847 85.974447 18 660765 0 73.160098 -5879690.5 0 -5879690.5 10476510 73.231808 -60.392461 206.64095 0.29067924 0.13447442 81.371705 19 660765 0 69.979526 -5879692.9 0 -5879692.9 10476510 70.570788 -64.38116 203.74895 0.13779028 -0.036448281 79.531994 20 660765 0 67.341809 -5879694.3 0 -5879694.3 10476510 67.386576 -67.45482 202.09367 0.073387168 -0.1968978 77.722092 21 660765 0 64.396039 -5879696.2 0 -5879696.2 10476510 64.687315 -71.435635 199.93644 0.14273892 -0.22591232 74.682679 22 660765 0 58.775642 -5879698.7 0 -5879698.7 10476510 59.48863 -78.868526 195.70682 0.83593121 0.26655492 70.065944 23 660765 0 52.11296 -5879702.2 0 -5879702.2 10476510 53.747303 -88.0189 190.61048 0.14249353 0.014646835 64.545241 24 660765 0 49.789921 -5879706.7 0 -5879706.7 10476510 53.047344 -91.887345 188.20976 -0.14632899 -0.3945509 60.155201 25 660765 0 49.162632 -5879710 0 -5879710 10476510 53.907502 -93.034278 186.61467 0.29879097 -0.40670616 58.384148 26 660765 0 48.769074 -5879712.9 0 -5879712.9 10476510 54.620193 -94.136889 185.82392 0.91692641 0.40794784 55.275663 27 660765 0 47.59497 -5879716.5 0 -5879716.5 10476510 55.037913 -96.399912 184.14691 1.1263265 0.17632766 53.099295 28 660765 0 46.024706 -5879720.3 0 -5879720.3 10476510 53.202241 -98.268793 183.14067 1.3687576 -0.62847873 52.317294 29 660765 0 45.115158 -5879722.8 0 -5879722.8 10476510 51.749125 -98.694207 182.29056 1.2521845 -0.92237987 51.184591 30 660765 0 43.937583 -5879725 0 -5879725 10476510 50.933838 -99.882387 180.7613 0.65840243 -1.3865097 49.74179 31 660765 0 42.778439 -5879728.3 0 -5879728.3 10476510 50.263021 -101.04227 179.11457 0.68322001 -2.4692244 47.075879 32 660765 0 41.715442 -5879732.3 0 -5879732.3 10476510 49.94717 -102.04805 177.24721 1.2695474 -2.4122912 43.762273 33 660765 0 38.939844 -5879735.7 0 -5879735.7 10476510 48.337126 -105.98185 174.46425 1.6686131 -1.8721142 41.193821 34 660765 0 36.267031 -5879738.9 0 -5879738.9 10476510 46.18142 -109.20096 171.82063 2.3407226 -2.0694308 37.891871 35 660765 0 34.07255 -5879741.8 0 -5879741.8 10476510 44.113528 -110.98607 169.09019 2.9577048 -2.6216918 35.224689 36 660765 0 32.206187 -5879743.5 0 -5879743.5 10476510 42.1328 -113.07295 167.55871 3.7691294 -3.1044493 32.651569 37 660765 0 28.036329 -5879746.6 0 -5879746.6 10476510 38.474222 -118.91074 164.54551 4.5367458 -3.1287203 28.740631 38 660765 0 27.103899 -5879750.3 0 -5879750.3 10476510 37.023271 -119.27136 163.55979 5.0227103 -3.1261055 25.578251 39 660765 0 26.681518 -5879752.3 0 -5879752.3 10476510 36.975741 -119.68345 162.75227 5.0346391 -3.4220008 24.397066 40 660765 0 26.004915 -5879753.1 0 -5879753.1 10476510 36.945356 -120.80497 161.87436 4.7859145 -3.6370775 23.824531 41 660765 0 25.542078 -5879753.8 0 -5879753.8 10476510 37.262164 -121.77976 161.14383 4.792322 -3.8447233 22.805774 42 660765 0 23.978977 -5879754.8 0 -5879754.8 10476510 36.665297 -124.36158 159.63321 5.2822617 -3.8377014 20.695695 43 660765 0 22.038044 -5879755.5 0 -5879755.5 10476510 35.102164 -127.23741 158.24938 5.7461215 -3.4960579 19.436235 44 660765 0 20.52543 -5879756.6 0 -5879756.6 10476510 32.66882 -128.50277 157.41024 6.262747 -3.8548539 17.805055 45 660765 0 18.982741 -5879757.9 0 -5879757.9 10476510 30.275702 -129.72262 156.39514 7.4188581 -4.1431695 16.062347 46 660765 0 16.546404 -5879759.6 0 -5879759.6 10476510 28.29403 -132.81724 154.16243 8.2293464 -3.4572906 14.812106 47 660765 0 16.481934 -5879760.6 0 -5879760.6 10476510 28.585843 -132.94298 153.80294 8.6406735 -2.738407 14.419892 48 660765 0 16.262012 -5879761.2 0 -5879761.2 10476510 28.732287 -133.33451 153.38826 8.6386562 -2.5135275 14.211587 49 660765 0 16.239739 -5879761.8 0 -5879761.8 10476510 29.214484 -133.54175 153.04649 8.6708017 -2.0421055 13.975209 50 660765 0 14.930122 -5879762.6 0 -5879762.6 10476510 27.81346 -134.86209 151.83899 8.9310211 -1.4744373 13.524456 51 660765 0 11.60062 -5879764.5 0 -5879764.5 10476510 24.00143 -138.19408 148.99451 9.6808827 -2.5642702 11.755923 52 660765 0 10.022649 -5879766.2 0 -5879766.2 10476510 22.291026 -140.28239 148.05931 10.589105 -2.8759594 8.9620914 53 660765 0 8.9327326 -5879768 0 -5879768 10476510 22.464028 -142.71038 147.04455 11.295971 -1.7954197 6.107491 54 660765 0 8.5646045 -5879769.1 0 -5879769.1 10476510 22.478331 -143.59563 146.81111 11.988058 -1.8247958 3.9907292 55 660765 0 7.8723901 -5879770.7 0 -5879770.7 10476510 21.171175 -143.68189 146.12789 12.103425 -3.0328792 3.7624801 56 660765 0 7.6291327 -5879771.5 0 -5879771.5 10476510 20.907864 -144.29686 146.27639 11.997808 -3.2146851 2.8327528 57 660765 0 6.7780901 -5879772.1 0 -5879772.1 10476510 20.081909 -145.87037 146.12273 12.209818 -3.0085655 1.5937924 58 660765 0 6.1115669 -5879772.8 0 -5879772.8 10476510 19.515409 -147.19734 146.01663 12.639376 -3.525562 -0.082308969 59 660765 0 4.7077994 -5879773.4 0 -5879773.4 10476510 18.4925 -149.49854 145.12944 12.87956 -3.6212935 -1.691166 60 660765 0 2.8115868 -5879774.4 0 -5879774.4 10476510 16.428572 -151.91602 143.9222 14.360386 -3.3632706 -4.0592766 61 660765 0 1.9271634 -5879775.2 0 -5879775.2 10476510 15.490697 -153.17739 143.46818 15.208433 -3.5951701 -6.4250132 62 660765 0 0.25538737 -5879777.4 0 -5879777.4 10476510 14.913838 -156.3272 142.17952 15.090165 -4.0699622 -9.315897 63 660765 0 -0.69971872 -5879779.4 0 -5879779.4 10476510 13.386751 -157.07875 141.59284 15.473987 -3.6551941 -11.201245 64 660765 0 -1.6222036 -5879780.8 0 -5879780.8 10476510 11.63239 -157.44335 140.94435 16.127037 -2.8643903 -12.847033 65 660765 0 -1.8740045 -5879781.9 0 -5879781.9 10476510 11.083163 -157.42944 140.72427 16.614276 -2.5559666 -14.446636 66 660765 0 -2.1299412 -5879783.9 0 -5879783.9 10476510 11.290504 -157.85834 140.17801 16.708543 -3.080925 -15.331478 67 660765 0 -2.4044695 -5879784.9 0 -5879784.9 10476510 11.131148 -157.8738 139.52924 16.810038 -3.4490845 -15.514852 68 660765 0 -2.113343 -5879785.4 0 -5879785.4 10476510 11.605537 -157.55196 139.6064 16.92917 -3.9659271 -16.07241 69 660765 0 -2.9039503 -5879785.9 0 -5879785.9 10476510 10.842427 -158.6871 139.13282 16.795578 -4.6495624 -16.977643 70 660765 0 -3.8270846 -5879786.4 0 -5879786.4 10476510 9.8627207 -159.86576 138.52179 16.881514 -4.9546149 -17.743757 71 660765 0 -4.0304371 -5879786.9 0 -5879786.9 10476510 9.9227761 -160.29234 138.27825 17.197743 -4.5091532 -18.449487 72 660765 0 -4.7458939 -5879787.4 0 -5879787.4 10476510 9.2700199 -161.1692 137.6615 17.209024 -4.0508449 -18.780851 73 660765 0 -5.2469987 -5879788 0 -5879788 10476510 8.6592905 -161.77187 137.37158 17.307875 -3.6632568 -19.225167 74 660765 0 -5.8585187 -5879788.8 0 -5879788.8 10476510 7.828726 -162.25562 136.85134 17.633503 -3.2271907 -20.462819 75 660765 0 -7.2728415 -5879790.3 0 -5879790.3 10476510 6.5144143 -164.01629 135.68335 18.183193 -2.527934 -22.475685 76 660765 0 -9.1160527 -5879792.1 0 -5879792.1 10476510 4.9379489 -166.51655 134.23044 18.18736 -2.1746749 -25.435368 77 660765 0 -9.8543555 -5879793.1 0 -5879793.1 10476510 4.0088052 -167.21664 133.64477 18.506368 -1.7513785 -28.18299 78 660765 0 -11.357235 -5879797.4 0 -5879797.4 10476510 1.8393199 -168.45426 132.54324 19.596908 -1.1386322 -30.97932 79 660765 0 -11.933578 -5879799.3 0 -5879799.3 10476510 0.78493328 -168.7928 132.20714 19.821086 -1.0345916 -31.839378 80 660765 0 -11.858434 -5879799.8 0 -5879799.8 10476510 0.62578624 -168.39992 132.19884 19.836995 -0.86722525 -31.863168 81 660765 0 -12.023355 -5879800.6 0 -5879800.6 10476510 0.63708545 -168.61167 131.90452 19.944371 -0.70608051 -31.840057 82 660765 0 -11.995023 -5879800.8 0 -5879800.8 10476510 0.7003301 -168.55682 131.87142 20.017503 -0.58785098 -31.858416 83 660765 0 -11.961566 -5879801 0 -5879801 10476510 0.76127902 -168.45655 131.81057 20.089735 -0.50110658 -31.830628 84 660765 0 -11.905551 -5879801.5 0 -5879801.5 10476510 0.61496982 -168.20001 131.86839 19.906639 -0.60943494 -31.990678 85 660765 0 -11.965905 -5879802.2 0 -5879802.2 10476510 0.33253838 -168.12056 131.89031 19.549127 -1.0365917 -32.530212 86 660765 0 -12.015965 -5879804 0 -5879804 10476510 -0.50244928 -167.87422 132.32877 17.887832 -3.1230875 -35.549566 87 660765 0 -10.651083 -5879804.7 0 -5879804.7 10476510 0.19436946 -165.72214 133.57452 17.26354 -3.9619626 -36.556764 88 660765 0 -11.035187 -5879806.6 0 -5879806.6 10476510 0.0053732259 -166.36214 133.2512 17.752929 -3.6020053 -37.765338 89 660765 0 -12.40828 -5879808.2 0 -5879808.2 10476510 -1.2932753 -167.82384 131.89228 18.617887 -2.3930444 -38.668256 90 660765 0 -12.912952 -5879809.7 0 -5879809.7 10476510 -1.9090777 -168.30567 131.47589 19.605169 -0.95673713 -39.781924 91 660765 0 -13.707807 -5879810.3 0 -5879810.3 10476510 -2.7557669 -169.26781 130.90016 19.745426 -1.1232549 -40.242695 92 660765 0 -14.616348 -5879810.8 0 -5879810.8 10476510 -3.7206232 -170.41512 130.2867 19.795837 -1.1393316 -40.916004 93 660765 0 -15.229345 -5879811.1 0 -5879811.1 10476510 -4.4110126 -171.14509 129.86806 20.015372 -0.79644877 -41.477298 94 660765 0 -15.63387 -5879811.4 0 -5879811.4 10476510 -4.6427228 -171.77987 129.52099 20.280649 -0.4723178 -41.659419 95 660765 0 -15.903684 -5879811.6 0 -5879811.6 10476510 -4.8638211 -172.11013 129.2629 20.476723 -0.24046125 -41.843243 96 660765 0 -16.655591 -5879812 0 -5879812 10476510 -5.7366915 -172.79294 128.56286 21.152161 0.37442752 -42.717802 97 660765 0 -19.03046 -5879813 0 -5879813 10476510 -8.0518638 -175.63549 126.59597 22.180108 1.5513554 -44.539145 98 660765 0 -23.744697 -5879815 0 -5879815 10476510 -12.982642 -181.16841 122.91696 23.308727 3.3842543 -48.77194 99 660765 0 -25.592438 -5879816.2 0 -5879816.2 10476510 -15.389547 -182.93011 121.54235 22.897468 3.5623235 -51.160048 100 660765 0 -27.172146 -5879817.7 0 -5879817.7 10476510 -16.90979 -184.79554 120.18889 23.686272 3.666726 -52.534162 101 660765 0 -28.091248 -5879818.7 0 -5879818.7 10476510 -17.712304 -185.96438 119.40294 24.2568 4.0790836 -53.17834 102 660765 0 -28.528188 -5879819.5 0 -5879819.5 10476510 -18.025272 -186.65713 119.09784 24.530867 5.0321492 -53.408111 103 660765 0 -29.06819 -5879820.5 0 -5879820.5 10476510 -18.355087 -187.67129 118.82181 24.665284 5.4529286 -54.729213 104 660765 0 -29.614294 -5879821.1 0 -5879821.1 10476510 -18.725515 -188.56969 118.45232 24.639471 4.8825336 -55.405302 105 660765 0 -29.801988 -5879821.6 0 -5879821.6 10476510 -18.831859 -189.01988 118.44578 24.155144 4.2143822 -55.908536 106 660765 0 -29.445332 -5879822 0 -5879822 10476510 -18.54352 -188.65128 118.85881 23.311322 3.5124135 -56.435439 107 660765 0 -29.301097 -5879822.4 0 -5879822.4 10476510 -18.488622 -188.56092 119.14625 22.21586 1.9831957 -57.035912 108 660765 0 -29.128292 -5879822.8 0 -5879822.8 10476510 -18.272734 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660765 0 8.9843054 -5879897.2 0 -5879897.2 10476510 -42.959935 -76.768045 146.6809 14.098022 -5.5428786 -76.237507 710 660765 0 8.9847411 -5879897.2 0 -5879897.2 10476510 -42.959694 -76.76758 146.6815 14.098138 -5.543129 -76.23726 711 660765 0 8.9821841 -5879897.2 0 -5879897.2 10476510 -42.962369 -76.771175 146.6801 14.098651 -5.5436674 -76.236987 712 660765 0 8.9952397 -5879897.2 0 -5879897.2 10476510 -42.952772 -76.750754 146.68925 14.096501 -5.5439468 -76.234231 713 660765 0 9.0232512 -5879897.2 0 -5879897.2 10476510 -42.937237 -76.703641 146.71063 14.092539 -5.545535 -76.225486 714 660765 0 9.0265276 -5879897.2 0 -5879897.2 10476510 -42.943063 -76.694145 146.71679 14.093332 -5.5490645 -76.219102 715 660765 0 9.0294443 -5879897.2 0 -5879897.2 10476510 -42.942707 -76.689946 146.72099 14.093857 -5.5506777 -76.216898 716 660765 0 9.0405944 -5879897.2 0 -5879897.2 10476510 -42.934698 -76.672105 146.72859 14.092675 -5.548078 -76.216234 717 660765 0 9.0209783 -5879897.2 0 -5879897.2 10476510 -42.951396 -76.700856 146.71519 14.098031 -5.546628 -76.222024 718 660765 0 9.021666 -5879897.2 0 -5879897.2 10476510 -42.949432 -76.700615 146.71505 14.099327 -5.5433128 -76.225394 719 660765 0 9.0248414 -5879897.2 0 -5879897.2 10476510 -42.947513 -76.69517 146.71721 14.098758 -5.5424903 -76.225406 720 660765 0 9.0207669 -5879897.2 0 -5879897.2 10476510 -42.950217 -76.702211 146.71473 14.099478 -5.5437289 -76.226457 721 660765 0 9.0199776 -5879897.2 0 -5879897.2 10476510 -42.951776 -76.702958 146.71467 14.09958 -5.5436938 -76.226939 722 660765 0 9.0253067 -5879897.2 0 -5879897.2 10476510 -42.948258 -76.694043 146.71822 14.098596 -5.5425673 -76.22638 723 660765 0 9.0259849 -5879897.2 0 -5879897.2 10476510 -42.947445 -76.693294 146.71869 14.098414 -5.5430763 -76.22667 724 660765 0 9.0228648 -5879897.2 0 -5879897.2 10476510 -42.950862 -76.697504 146.71696 14.098926 -5.5433854 -76.226836 725 660765 0 9.0324693 -5879897.2 0 -5879897.2 10476510 -42.94525 -76.681464 146.72412 14.096836 -5.5432154 -76.226424 726 660765 0 9.0294763 -5879897.2 0 -5879897.2 10476510 -42.952005 -76.684255 146.72469 14.096802 -5.5461416 -76.22861 727 660765 0 9.0339644 -5879897.2 0 -5879897.2 10476510 -42.957172 -76.673354 146.73242 14.096785 -5.5474147 -76.228689 728 660765 0 9.0534178 -5879897.2 0 -5879897.2 10476510 -42.944 -76.642655 146.74691 14.09388 -5.5460828 -76.22672 729 660765 0 9.0629929 -5879897.2 0 -5879897.2 10476510 -42.944967 -76.622569 146.75651 14.091615 -5.5483695 -76.225691 730 660765 0 9.0683086 -5879897.2 0 -5879897.2 10476510 -42.944237 -76.612366 146.76153 14.091921 -5.5488536 -76.223448 731 660765 0 9.0724558 -5879897.2 0 -5879897.2 10476510 -42.938687 -76.60788 146.76393 14.094189 -5.5468531 -76.220209 732 660765 0 9.0748971 -5879897.2 0 -5879897.2 10476510 -42.937865 -76.603714 146.76627 14.094381 -5.5462006 -76.219765 733 660765 0 9.073725 -5879897.2 0 -5879897.2 10476510 -42.940975 -76.603932 146.76608 14.093483 -5.5470654 -76.220657 734 660765 0 9.0762769 -5879897.2 0 -5879897.2 10476510 -42.938499 -76.600541 146.76787 14.093783 -5.5470033 -76.219211 735 660765 0 9.0813669 -5879897.2 0 -5879897.2 10476510 -42.932936 -76.593866 146.7709 14.09553 -5.5448 -76.215804 736 660765 0 9.08279 -5879897.2 0 -5879897.2 10476510 -42.934024 -76.589821 146.77221 14.095993 -5.5440838 -76.214523 737 660765 0 9.0830083 -5879897.2 0 -5879897.2 10476510 -42.934787 -76.58876 146.77257 14.095819 -5.5446642 -76.214325 738 660765 0 9.0842066 -5879897.2 0 -5879897.2 10476510 -42.933175 -76.587516 146.77331 14.096035 -5.5443745 -76.213772 739 660765 0 9.0848393 -5879897.2 0 -5879897.2 10476510 -42.934107 -76.585387 146.77401 14.096345 -5.5438943 -76.213731 740 660765 0 9.0877178 -5879897.2 0 -5879897.2 10476510 -42.932912 -76.580061 146.77613 14.097511 -5.5434145 -76.21222 741 660765 0 9.0900061 -5879897.2 0 -5879897.2 10476510 -42.932083 -76.576361 146.77846 14.096927 -5.5434647 -76.211743 742 660765 0 9.0916483 -5879897.2 0 -5879897.2 10476510 -42.932583 -76.572655 146.78018 14.097298 -5.5434621 -76.211658 743 660765 0 9.0931124 -5879897.2 0 -5879897.2 10476510 -42.931934 -76.570368 146.78164 14.097553 -5.5431147 -76.211388 744 660765 0 9.0973472 -5879897.2 0 -5879897.2 10476510 -42.929806 -76.563199 146.78505 14.097235 -5.5427883 -76.210516 745 660765 0 9.1008404 -5879897.2 0 -5879897.2 10476510 -42.932634 -76.553892 146.78905 14.097429 -5.5434484 -76.209889 746 660765 0 9.1252911 -5879897.2 0 -5879897.2 10476510 -42.927838 -76.508576 146.81229 14.097873 -5.5452009 -76.206619 747 660765 0 9.1723487 -5879897.2 0 -5879897.2 10476510 -42.914899 -76.424162 146.85611 14.097949 -5.5425962 -76.197966 748 660765 0 9.227231 -5879897.2 0 -5879897.2 10476510 -42.912449 -76.316427 146.91057 14.099661 -5.5433349 -76.18919 749 660765 0 9.2539149 -5879897.2 0 -5879897.2 10476510 -42.906359 -76.268354 146.93646 14.100805 -5.5444207 -76.185004 750 660765 0 9.2650763 -5879897.2 0 -5879897.2 10476510 -42.901852 -76.249888 146.94697 14.100797 -5.5437985 -76.182424 751 660765 0 9.2752371 -5879897.2 0 -5879897.2 10476510 -42.898278 -76.231269 146.95526 14.100196 -5.5440343 -76.17954 752 660765 0 9.2917766 -5879897.2 0 -5879897.2 10476510 -42.893903 -76.20133 146.97056 14.100647 -5.54376 -76.173378 753 660765 0 9.31413 -5879897.2 0 -5879897.2 10476510 -42.87974 -76.166922 146.98905 14.100781 -5.5428392 -76.166312 754 660765 0 9.3470039 -5879897.2 0 -5879897.2 10476510 -42.863588 -76.1123 147.0169 14.100094 -5.5416786 -76.155451 755 660765 0 9.3774534 -5879897.2 0 -5879897.2 10476510 -42.858015 -76.054264 147.04464 14.098307 -5.5416216 -76.144367 756 660765 0 9.3977435 -5879897.2 0 -5879897.2 10476510 -42.849592 -76.019608 147.06243 14.097427 -5.5427035 -76.137847 757 660765 0 9.4063325 -5879897.2 0 -5879897.2 10476510 -42.841973 -76.007938 147.06891 14.097568 -5.5424142 -76.135717 758 660765 0 9.4066344 -5879897.2 0 -5879897.2 10476510 -42.844818 -76.005532 147.07025 14.097201 -5.5421811 -76.136095 759 660765 0 9.4045049 -5879897.2 0 -5879897.2 10476510 -42.849155 -76.006786 147.06946 14.097024 -5.5428154 -76.138147 760 660765 0 9.4029792 -5879897.2 0 -5879897.2 10476510 -42.852202 -76.007592 147.06873 14.097243 -5.5429242 -76.140343 761 660765 0 9.4034947 -5879897.2 0 -5879897.2 10476510 -42.851628 -76.007033 147.06914 14.097164 -5.5425273 -76.140523 762 660765 0 9.4038587 -5879897.2 0 -5879897.2 10476510 -42.851274 -76.006792 147.06964 14.096522 -5.5426867 -76.140742 763 660765 0 9.4030604 -5879897.2 0 -5879897.2 10476510 -42.852017 -76.007542 147.06874 14.096449 -5.5431492 -76.141216 764 660765 0 9.402445 -5879897.2 0 -5879897.2 10476510 -42.85289 -76.008254 147.06848 14.096154 -5.5431463 -76.141666 765 660765 0 9.402445 -5879897.2 0 -5879897.2 10476510 -42.85289 -76.008254 147.06848 14.096154 -5.5431463 -76.141666 Loop time of 834.922 on 4 procs for 765 steps with 660765 atoms 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5879502.69326525 -5879897.19078787 -5879897.19078787 Force two-norm initial, final = 45.903363 0.0097830969 Force max component initial, final = 1.476956 0.00057126882 Final line search alpha, max atom move = 6.1035156e-05 3.4867482e-08 Iterations, force evaluations = 765 3774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 798.08 | 808.81 | 819.14 | 36.2 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.5713 | 17.955 | 28.587 | 242.8 | 2.15 Output | 1.0499 | 1.054 | 1.0654 | 0.6 | 0.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.1 | | | 0.85 Nlocal: 165191 ave 167160 max 163226 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 50877.8 ave 52994 max 48758 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 9.58733e+06 ave 9.70227e+06 max 9.47264e+06 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 38349304 Ave neighs/atom = 58.037735 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 88 133 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 765 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 95.57 | 95.6 | 95.63 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 765 660765 0 9.402445 -5879897.2 0 -5879897.2 10476510 -42.85289 -76.008254 147.06848 14.096154 -5.5431463 -76.141666 766 660765 0 4.9527772 -5879897.2 0 -5879897.2 10476526 -35.005828 -65.46724 115.3314 13.489152 5.1091579 -10.365977 767 660765 0 -3.3631627 -5879897.2 0 -5879897.2 10476560 -11.15165 -24.175335 25.237496 11.463286 -33.963726 26.721549 768 660765 0 -4.1089285 -5879897.2 0 -5879897.2 10476564 -4.3590588 -11.968361 4.0006345 10.634522 -7.1993379 22.542776 769 660765 0 -2.1829686 -5879897.2 0 -5879897.2 10476558 -2.8706207 -8.8215468 5.1432618 10.227184 4.4815873 6.264788 770 660765 0 -1.2929419 -5879897.2 0 -5879897.2 10476556 -1.9933177 -7.0638899 5.1783818 9.9508904 -1.3571702 2.2056219 771 660765 0 0.14803369 -5879897.2 0 -5879897.2 10476551 -0.39101347 -3.6246721 4.4597867 9.1733268 2.1765397 -1.831466 772 660765 0 1.7801828 -5879897.2 0 -5879897.2 10476546 1.7596811 1.972728 1.6081394 7.4363727 -2.5366435 -3.3950266 773 660765 0 1.967302 -5879897.2 0 -5879897.2 10476546 2.4297212 5.3134818 -1.8412969 5.6752324 -0.69837036 -1.2980275 774 660765 0 0.50326853 -5879897.2 0 -5879897.2 10476551 0.8377672 3.0503435 -2.3783051 5.3585633 1.1145378 0.18743452 775 660765 0 -0.52380208 -5879897.2 0 -5879897.2 10476554 -0.34712369 1.0715244 -2.295807 4.9465523 -0.8119848 0.6442124 776 660765 0 -0.95654387 -5879897.2 0 -5879897.2 10476555 -1.023574 -0.9985986 -0.84745905 4.0638052 0.67269643 -0.12379273 777 660765 0 -0.097339224 -5879897.2 0 -5879897.2 10476552 -0.22317545 -1.1259527 1.0571105 3.1935758 -1.2068406 -0.35590482 778 660765 0 0.7078988 -5879897.2 0 -5879897.2 10476550 0.55652055 -1.0542408 2.6214166 2.3159938 -1.1029558 -0.32635467 779 660765 0 0.45775325 -5879897.2 0 -5879897.2 10476550 0.31784742 -1.0899148 2.1453272 2.2200955 0.4099832 -0.1222129 780 660765 0 -0.42214786 -5879897.2 0 -5879897.2 10476553 -0.51053096 -1.0254574 0.26954476 1.9006624 0.10017006 0.37153493 781 660765 0 0.13885684 -5879897.2 0 -5879897.2 10476552 0.094817325 -0.13380406 0.45555725 1.6832649 -0.42080374 -0.42998499 782 660765 0 0.44019513 -5879897.2 0 -5879897.2 10476551 0.44382883 0.44348593 0.43327063 1.4621409 0.068889652 -0.5878426 783 660765 0 0.12636455 -5879897.2 0 -5879897.2 10476552 0.16313396 0.26858906 -0.052629374 1.2429224 0.053604099 0.29781676 784 660765 0 -0.48950593 -5879897.2 0 -5879897.2 10476554 -0.49804906 -0.3059573 -0.66451143 0.80598661 -0.39897874 0.12012663 785 660765 0 -0.5714996 -5879897.2 0 -5879897.2 10476554 -0.59235861 -0.3973862 -0.72475399 0.58537269 -0.046614604 -0.03396386 786 660765 0 0.19908643 -5879897.2 0 -5879897.2 10476551 0.2273423 0.27880672 0.091110266 0.52594455 0.17528828 0.036694365 787 660765 0 0.19908643 -5879897.2 0 -5879897.2 10476551 0.2273423 0.27880672 0.091110266 0.52594455 0.17528828 0.036694365 Loop time of 43.3414 on 4 procs for 22 steps with 660765 atoms 98.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5879897.19078787 -5879897.2296605 -5879897.2296605 Force two-norm initial, final = 1880.314 6.2347713 Force max component initial, final = 1501.4093 5.2229804 Final line search alpha, max atom move = 3.1369538e-10 1.6384248e-09 Iterations, force evaluations = 22 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.893 | 40.011 | 40.198 | 1.8 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33123 | 0.51577 | 0.62935 | 15.9 | 1.19 Output | 0.027442 | 0.027568 | 0.027863 | 0.1 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.787 | | | 6.43 Nlocal: 165191 ave 165466 max 164962 min Histogram: 1 1 0 0 0 0 1 0 0 1 Nghost: 50866 ave 51254 max 50429 min Histogram: 1 0 1 0 0 0 0 0 1 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 9.58501e+06 ave 9.60164e+06 max 9.57102e+06 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 38340050 Ave neighs/atom = 58.02373 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:14:41