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 Reading data file ... triclinic box = (0 0 0) to (146.28965 219.33717 52.20177) with tilt (0 -0.068607208 0) 1 by 2 by 1 MPI processor grid reading atoms ... 105644 atoms reading velocities ... 105644 velocities read_data CPU = 9.634 seconds Changing box ... triclinic box = (0 0 0) to (146.28965 219.33717 52.20177) with tilt (0 -0.068607208 0) 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 Potential info: W potential Atomic number: 74 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 = 47 70 17 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) = 32.77 | 32.97 | 33.17 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 105644 0 124.95285 -939577.72 0 -939577.72 1674985.5 -55.91099 -296.91339 727.68292 0.32190524 -0.24879128 262.02731 1 105644 0 132.02857 -939596.96 0 -939596.96 1674985.5 -39.423159 -289.10217 724.61103 0.6428491 -0.08845137 210.26311 2 105644 0 142.81548 -939613.2 0 -939613.2 1674985.5 23.966369 -325.12272 729.60279 0.52631278 -0.21668676 166.19136 3 105644 0 107.02978 -939621.57 0 -939621.57 1674985.5 7.7686732 -372.25486 685.57551 1.0690049 0.023239492 168.81386 4 105644 0 82.413891 -939628.82 0 -939628.82 1674985.5 -20.760331 -392.5224 660.52441 1.0487377 1.5671045 175.25931 5 105644 0 61.64741 -939634.94 0 -939634.94 1674985.5 -41.299877 -417.17784 643.41995 -0.61671783 2.8355546 168.03616 6 105644 0 26.273859 -939639.46 0 -939639.46 1674985.5 -71.678405 -456.06721 606.56719 -2.5678357 2.4798772 162.99083 7 105644 0 14.060322 -939644.3 0 -939644.3 1674985.5 -62.649233 -474.08439 578.91459 -2.6513021 -0.47366875 154.69381 8 105644 0 8.1022189 -939646.6 0 -939646.6 1674985.5 -49.374015 -488.13289 561.81356 -1.3797385 -0.046892796 144.04022 9 105644 0 -23.181138 -939651.87 0 -939651.87 1674985.5 -66.88198 -527.48665 524.82522 -2.0446194 0.98742678 135.60403 10 105644 0 -20.371936 -939656.39 0 -939656.39 1674985.5 -54.998827 -524.43001 518.31303 -2.3940031 2.1226662 132.3028 11 105644 0 -9.6904828 -939658.59 0 -939658.59 1674985.5 -40.72394 -510.42576 522.07825 -2.1794529 1.6531268 127.00705 12 105644 0 -12.135653 -939660.17 0 -939660.17 1674985.5 -43.106045 -505.73494 512.43402 -2.9581668 1.5267414 121.18886 13 105644 0 -35.1918 -939662.46 0 -939662.46 1674985.5 -63.578589 -531.48803 489.49122 -5.9364434 0.62103318 115.86585 14 105644 0 -62.05308 -939665.22 0 -939665.22 1674985.5 -95.03078 -550.22971 459.10126 -5.8454966 0.15688619 122.42077 15 105644 0 -70.130492 -939668.01 0 -939668.01 1674985.5 -108.74314 -544.11367 442.46533 -6.8713679 0.30671997 129.00308 16 105644 0 -85.06753 -939670.48 0 -939670.48 1674985.5 -124.52269 -553.04742 422.36753 -7.8610912 1.5556782 126.779 17 105644 0 -106.26231 -939672.88 0 -939672.88 1674985.5 -141.68906 -572.73694 395.63907 -9.6673611 1.2810063 130.10129 18 105644 0 -112.29799 -939675.23 0 -939675.23 1674985.5 -145.96436 -571.08381 380.15422 -10.611827 0.060860675 134.73062 19 105644 0 -111.15115 -939677.03 0 -939677.03 1674985.5 -144.86328 -565.71526 377.12509 -9.8010724 -0.52939758 132.35839 20 105644 0 -122.91277 -939678.17 0 -939678.17 1674985.5 -155.30637 -577.87952 364.44757 -7.1667392 -1.3216952 130.17482 21 105644 0 -141.4294 -939679.71 0 -939679.71 1674985.5 -170.62764 -598.69593 345.03535 -3.4116395 -2.2082366 119.08688 22 105644 0 -155.79094 -939681.51 0 -939681.51 1674985.5 -169.04095 -624.09638 325.76452 5.7306674 0.078287112 102.76088 23 105644 0 -165.10269 -939683.33 0 -939683.33 1674985.5 -170.77938 -640.34968 315.821 10.835457 3.0145909 93.714909 24 105644 0 -192.85143 -939688.11 0 -939688.11 1674985.5 -201.00246 -672.75225 295.20043 8.8585411 4.8431941 81.084434 25 105644 0 -186.19681 -939690.3 0 -939690.3 1674985.5 -188.04324 -662.10596 291.55877 7.7779695 5.0154219 80.929 26 105644 0 -188.70835 -939691.37 0 -939691.37 1674985.5 -191.4413 -662.16241 287.47865 5.8869424 5.1157237 79.070153 27 105644 0 -194.03324 -939692.3 0 -939692.3 1674985.5 -195.3732 -670.27142 283.54489 5.1724464 5.6552478 73.434961 28 105644 0 -192.97838 -939693.15 0 -939693.15 1674985.5 -191.92107 -668.64431 281.63023 4.5501258 5.7676646 72.045161 29 105644 0 -191.71998 -939694.42 0 -939694.42 1674985.5 -189.29066 -665.98943 280.12014 3.6215171 3.8675675 64.835694 30 105644 0 -205.68859 -939696.74 0 -939696.74 1674985.5 -204.60671 -688.80094 276.34187 3.5219912 5.4208077 39.668538 31 105644 0 -205.16523 -939697.52 0 -939697.52 1674985.5 -203.54004 -690.29727 278.34163 6.80041 9.2024426 27.257828 32 105644 0 -205.34325 -939700.78 0 -939700.78 1674985.5 -200.41779 -690.33085 274.7189 5.7694344 8.1735267 19.517325 33 105644 0 -210.94031 -939702.53 0 -939702.53 1674985.5 -205.24286 -694.09845 266.52039 2.0841049 5.0333587 18.175101 34 105644 0 -213.35396 -939703.14 0 -939703.14 1674985.5 -205.57785 -697.06238 262.57834 2.3966689 3.9495905 17.45016 35 105644 0 -216.19647 -939703.68 0 -939703.68 1674985.5 -207.4415 -700.72703 259.57912 3.0036339 4.2813292 16.528748 36 105644 0 -213.49035 -939704.59 0 -939704.59 1674985.5 -200.62215 -697.98882 258.13991 5.7939295 6.5055537 15.070541 37 105644 0 -217.54686 -939705.88 0 -939705.88 1674985.5 -204.78919 -702.03176 254.18037 7.098831 6.868948 10.313719 38 105644 0 -222.3764 -939707.78 0 -939707.78 1674985.5 -210.2801 -704.89831 248.0492 10.566021 6.5308419 2.9524748 39 105644 0 -219.36466 -939710.67 0 -939710.67 1674985.5 -211.6962 -690.0165 243.61873 12.801705 7.9758676 -1.141114 40 105644 0 -204.01184 -939712.76 0 -939712.76 1674985.5 -204.99356 -651.11774 244.07579 11.501281 5.0646015 2.8431056 41 105644 0 -207.11623 -939718.59 0 -939718.59 1674985.5 -220.57045 -633.74402 232.9658 8.4904251 5.606043 -7.9044808 42 105644 0 -210.65486 -939722.73 0 -939722.73 1674985.5 -233.94956 -623.53384 225.51881 8.7112451 7.3562266 -3.738184 43 105644 0 -205.62723 -939724.68 0 -939724.68 1674985.5 -233.08549 -609.6262 225.83 7.0347034 5.7928688 2.0380169 44 105644 0 -208.28553 -939726.15 0 -939726.15 1674985.5 -239.68949 -606.51198 221.34488 5.0800921 5.0001509 2.1600867 45 105644 0 -215.14551 -939727.31 0 -939727.31 1674985.5 -246.3038 -612.45613 213.3234 7.9245882 7.6758883 -2.1422479 46 105644 0 -225.14988 -939728.1 0 -939728.1 1674985.5 -252.55568 -626.88207 203.9881 9.7241014 10.440943 -7.1606333 47 105644 0 -233.15353 -939728.49 0 -939728.49 1674985.5 -260.19768 -637.01283 197.74993 11.694723 11.793082 -11.50706 48 105644 0 -240.3445 -939729.11 0 -939729.11 1674985.5 -268.03937 -644.55292 191.55878 14.677018 13.446955 -15.618156 49 105644 0 -244.35982 -939729.54 0 -939729.54 1674985.5 -272.33534 -647.60679 186.86266 15.503266 15.673531 -17.242323 50 105644 0 -250.78183 -939729.95 0 -939729.95 1674985.5 -279.41112 -653.48225 180.54788 18.057533 17.896464 -18.345616 51 105644 0 -258.00796 -939730.46 0 -939730.46 1674985.5 -285.4948 -660.75095 172.22188 19.770918 19.479681 -21.047248 52 105644 0 -264.9051 -939730.96 0 -939730.96 1674985.5 -291.35747 -667.39807 164.04023 17.14617 17.073554 -24.412651 53 105644 0 -273.05609 -939731.66 0 -939731.66 1674985.5 -299.22203 -677.02109 157.07485 17.389669 15.785125 -29.6152 54 105644 0 -278.79521 -939732.42 0 -939732.42 1674985.5 -305.79928 -684.01222 153.42587 18.334208 15.781315 -37.114196 55 105644 0 -285.30359 -939733.38 0 -939733.38 1674985.5 -314.08026 -691.65302 149.82251 17.991772 16.798883 -50.515037 56 105644 0 -289.32733 -939734.73 0 -939734.73 1674985.5 -321.10298 -693.99129 147.11228 16.860457 15.649586 -58.580906 57 105644 0 -290.59148 -939736.18 0 -939736.18 1674985.5 -323.25972 -695.01767 146.50294 17.723618 15.264898 -68.746151 58 105644 0 -292.15714 -939737.6 0 -939737.6 1674985.5 -324.59454 -696.5857 144.70883 22.404295 18.286654 -77.911227 59 105644 0 -296.83311 -939738.97 0 -939738.97 1674985.5 -330.76506 -699.14571 139.41144 21.336103 18.936387 -79.085475 60 105644 0 -297.00889 -939739.62 0 -939739.62 1674985.5 -331.91477 -698.45544 139.34354 19.105707 17.839462 -80.568173 61 105644 0 -297.78999 -939740.14 0 -939740.14 1674985.5 -332.37464 -699.43393 138.43859 18.316403 16.142682 -82.187034 62 105644 0 -297.84075 -939740.29 0 -939740.29 1674985.5 -332.6595 -699.08016 138.2174 17.827997 14.937405 -82.395232 63 105644 0 -296.74085 -939740.47 0 -939740.47 1674985.5 -332.11863 -697.77821 139.67428 15.486638 13.495044 -82.983918 64 105644 0 -292.93431 -939740.82 0 -939740.82 1674985.5 -328.70064 -693.56135 143.45907 12.074903 9.4041964 -86.220256 65 105644 0 -292.28585 -939741.19 0 -939741.19 1674985.5 -328.22271 -693.53791 144.90306 12.51059 8.8269996 -88.079233 66 105644 0 -293.02598 -939741.67 0 -939741.67 1674985.5 -329.43146 -695.64372 145.99723 14.774719 12.600859 -90.59007 67 105644 0 -294.58652 -939741.9 0 -939741.9 1674985.5 -330.92729 -697.72724 144.89497 16.399382 14.401568 -92.775771 68 105644 0 -296.53725 -939742.17 0 -939742.17 1674985.5 -333.19403 -700.97824 144.56051 18.308237 17.450666 -96.24717 69 105644 0 -299.58317 -939742.5 0 -939742.5 1674985.5 -336.6067 -704.53725 142.39445 20.863388 21.030784 -102.24931 70 105644 0 -299.60497 -939742.63 0 -939742.63 1674985.5 -337.22355 -704.2867 142.69534 21.055027 21.758379 -104.95758 71 105644 0 -300.0133 -939743.06 0 -939743.06 1674985.5 -338.17585 -705.06818 143.20413 21.026324 21.050407 -106.91456 72 105644 0 -300.49677 -939743.61 0 -939743.61 1674985.5 -342.01458 -701.81308 142.33735 20.621816 17.56496 -107.79132 73 105644 0 -299.58827 -939743.97 0 -939743.97 1674985.5 -341.94137 -698.89401 142.07056 20.791823 18.222618 -108.2958 74 105644 0 -299.15054 -939744.14 0 -939744.14 1674985.5 -341.67066 -698.48282 142.70185 21.338764 19.430725 -108.65426 75 105644 0 -299.82335 -939744.27 0 -939744.27 1674985.5 -342.94115 -698.87872 142.34983 22.058577 20.326061 -109.42939 76 105644 0 -298.37206 -939744.43 0 -939744.43 1674985.5 -340.85183 -698.21472 143.95037 22.703765 23.074977 -111.66309 77 105644 0 -297.30886 -939744.55 0 -939744.55 1674985.5 -340.29759 -697.1124 145.4834 23.32228 24.962502 -113.41027 78 105644 0 -299.41795 -939744.86 0 -939744.86 1674985.5 -344.00247 -698.39888 144.14751 25.673552 25.890643 -114.47175 79 105644 0 -299.32063 -939745.14 0 -939745.14 1674985.5 -344.30199 -697.82679 144.16688 27.447514 26.832659 -115.82157 80 105644 0 -298.55822 -939745.24 0 -939745.24 1674985.5 -342.83329 -697.11321 144.27185 26.766976 27.030148 -116.3102 81 105644 0 -299.31899 -939745.36 0 -939745.36 1674985.5 -344.51654 -697.08367 143.64324 27.186786 27.0595 -117.29298 82 105644 0 -300.57687 -939745.58 0 -939745.58 1674985.5 -347.07842 -697.65633 143.00413 28.888844 27.239602 -118.5017 83 105644 0 -299.50486 -939745.72 0 -939745.72 1674985.5 -345.40902 -696.75313 143.64756 28.774462 27.720397 -119.29884 84 105644 0 -299.48733 -939746.09 0 -939746.09 1674985.5 -346.34633 -695.48866 143.37301 27.302251 27.441547 -121.653 85 105644 0 -300.67382 -939746.43 0 -939746.43 1674985.5 -350.46994 -695.16516 143.61365 27.391512 25.801415 -123.9611 86 105644 0 -298.59092 -939746.99 0 -939746.99 1674985.5 -350.18848 -691.18915 145.60488 28.100245 25.173836 -127.11797 87 105644 0 -295.34509 -939747.81 0 -939747.81 1674985.5 -350.47648 -682.32126 146.76247 30.857332 29.328428 -131.42754 88 105644 0 -282.40474 -939749.02 0 -939749.02 1674985.5 -351.93374 -654.47949 159.19902 31.941785 33.838781 -140.89529 89 105644 0 -255.67 -939750.67 0 -939750.67 1674985.5 -346.27261 -604.233 183.49561 23.988392 22.680767 -146.23482 90 105644 0 -230.73849 -939753.43 0 -939753.43 1674985.5 -340.28862 -557.08482 205.15797 21.175675 14.880704 -151.52882 91 105644 0 -228.84068 -939755.29 0 -939755.29 1674985.5 -342.31624 -547.60382 203.39803 22.254995 19.130124 -154.74994 92 105644 0 -228.98506 -939756 0 -939756 1674985.5 -343.78546 -547.19897 204.02925 24.855251 21.646655 -157.54371 93 105644 0 -233.38001 -939756.32 0 -939756.32 1674985.5 -347.57998 -553.7043 201.14426 28.615363 23.207358 -159.86355 94 105644 0 -235.63812 -939756.64 0 -939756.64 1674985.5 -347.79704 -558.72608 199.60876 29.0202 27.039642 -163.81907 95 105644 0 -238.38759 -939756.77 0 -939756.77 1674985.5 -350.67553 -562.55738 198.07015 29.649393 26.379841 -165.11028 96 105644 0 -239.36648 -939756.83 0 -939756.83 1674985.5 -350.58937 -565.18372 197.67366 30.102812 25.268846 -166.03634 97 105644 0 -240.20154 -939756.89 0 -939756.89 1674985.5 -351.23263 -566.62537 197.25337 29.134412 25.193137 -167.31388 98 105644 0 -241.30715 -939756.94 0 -939756.94 1674985.5 -352.94163 -567.77778 196.79796 28.417644 25.187625 -168.37388 99 105644 0 -242.55733 -939757.01 0 -939757.01 1674985.5 -353.78947 -570.10319 196.22066 27.19811 23.987674 -169.70348 100 105644 0 -244.32764 -939757.07 0 -939757.07 1674985.5 -355.73662 -572.30938 195.06309 26.474275 22.612508 -170.59131 101 105644 0 -244.93778 -939757.11 0 -939757.11 1674985.5 -356.37402 -573.50225 195.06293 26.338562 22.901573 -172.25872 102 105644 0 -246.87855 -939757.14 0 -939757.14 1674985.5 -358.67798 -575.91801 193.96035 27.265493 23.899999 -173.72795 103 105644 0 -250.11868 -939757.21 0 -939757.21 1674985.5 -362.08241 -579.98856 191.71493 28.995262 26.007412 -175.65973 104 105644 0 -250.92772 -939757.27 0 -939757.27 1674985.5 -363.0809 -581.16237 191.46013 30.362551 28.7269 -177.67094 105 105644 0 -252.04671 -939757.32 0 -939757.32 1674985.5 -364.50844 -582.35838 190.72669 31.025464 29.490938 -178.41872 106 105644 0 -252.87553 -939757.36 0 -939757.36 1674985.5 -364.9754 -583.7479 190.09671 32.16191 30.137913 -178.97382 107 105644 0 -254.73918 -939757.39 0 -939757.39 1674985.5 -367.72418 -585.61578 189.12242 34.520128 32.494423 -180.28009 108 105644 0 -255.16966 -939757.42 0 -939757.42 1674985.5 -368.58444 -585.97247 189.04794 35.973322 34.645878 -181.43493 109 105644 0 -255.33595 -939757.47 0 -939757.47 1674985.5 -368.4465 -586.3143 188.75295 36.109294 34.818091 -181.71153 110 105644 0 -255.67565 -939757.49 0 -939757.49 1674985.5 -369.33777 -586.26905 188.57988 36.074619 34.698904 -181.75294 111 105644 0 -254.77217 -939757.52 0 -939757.52 1674985.5 -368.40167 -585.12679 189.21194 35.78327 34.561772 -181.85643 112 105644 0 -254.77353 -939757.53 0 -939757.53 1674985.5 -368.79255 -584.76499 189.23695 35.761771 34.314289 -181.83057 113 105644 0 -255.36432 -939757.56 0 -939757.56 1674985.5 -370.0449 -585.02004 188.97197 35.834126 34.135098 -181.9352 114 105644 0 -254.86229 -939757.58 0 -939757.58 1674985.5 -369.47752 -584.46558 189.35622 35.799199 34.160267 -182.04383 115 105644 0 -254.32811 -939757.6 0 -939757.6 1674985.5 -369.16151 -583.50115 189.67832 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1674985.5 -361.22876 -451.8038 249.74886 41.223017 39.142531 -178.90715 382 105644 0 -187.73956 -939759.61 0 -939759.61 1674985.5 -361.21293 -451.77061 249.76485 41.210627 39.131177 -178.90309 383 105644 0 -187.73086 -939759.61 0 -939759.61 1674985.5 -361.21148 -451.75624 249.77515 41.203145 39.124743 -178.89858 384 105644 0 -187.70954 -939759.61 0 -939759.61 1674985.5 -361.19579 -451.72525 249.79242 41.199079 39.119862 -178.89887 385 105644 0 -187.70459 -939759.61 0 -939759.61 1674985.5 -361.19815 -451.71358 249.79796 41.195322 39.118496 -178.89792 386 105644 0 -187.70506 -939759.61 0 -939759.61 1674985.5 -361.19857 -451.71539 249.79878 41.194817 39.118771 -178.8975 387 105644 0 -187.70562 -939759.61 0 -939759.61 1674985.5 -361.1986 -451.71605 249.7978 41.196985 39.118715 -178.89881 388 105644 0 -187.70747 -939759.61 0 -939759.61 1674985.5 -361.20165 -451.71762 249.79688 41.197698 39.118926 -178.8993 389 105644 0 -187.70808 -939759.61 0 -939759.61 1674985.5 -361.2004 -451.72018 249.79634 41.199077 39.120033 -178.90069 390 105644 0 -187.71153 -939759.61 0 -939759.61 1674985.5 -361.20508 -451.72366 249.79415 41.20051 39.120949 -178.90173 391 105644 0 -187.71278 -939759.61 0 -939759.61 1674985.5 -361.20326 -451.72815 249.79306 41.202639 39.123432 -178.90492 392 105644 0 -187.72091 -939759.61 0 -939759.61 1674985.5 -361.20971 -451.74079 249.78777 41.20746 39.127721 -178.91036 393 105644 0 -187.72555 -939759.61 0 -939759.61 1674985.5 -361.21583 -451.74575 249.78493 41.209095 39.128524 -178.91154 394 105644 0 -187.72482 -939759.61 0 -939759.61 1674985.5 -361.21487 -451.74491 249.78533 41.208851 39.128074 -178.91153 395 105644 0 -187.72549 -939759.61 0 -939759.61 1674985.5 -361.21637 -451.7452 249.78511 41.208313 39.12744 -178.91112 396 105644 0 -187.72224 -939759.61 0 -939759.61 1674985.5 -361.21141 -451.74209 249.78678 41.207416 39.126577 -178.91091 397 105644 0 -187.72108 -939759.61 0 -939759.61 1674985.5 -361.21316 -451.73783 249.78777 41.20341 39.122523 -178.90794 398 105644 0 -187.72054 -939759.61 0 -939759.61 1674985.5 -361.21281 -451.73697 249.78816 41.20275 39.121897 -178.90749 399 105644 0 -187.71928 -939759.61 0 -939759.61 1674985.5 -361.2105 -451.73629 249.78894 41.202861 39.12206 -178.90768 400 105644 0 -187.72388 -939759.61 0 -939759.61 1674985.5 -361.21831 -451.73977 249.78644 41.204302 39.122729 -178.90773 401 105644 0 -187.72223 -939759.61 0 -939759.61 1674985.5 -361.21457 -451.73916 249.78702 41.205139 39.123499 -178.90846 402 105644 0 -187.72223 -939759.61 0 -939759.61 1674985.5 -361.21457 -451.73916 249.78702 41.205139 39.123499 -178.90846 Loop time of 1482.09 on 2 procs for 402 steps with 105644 atoms 16.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -939577.717047352 -939759.609600413 -939759.609600413 Force two-norm initial, final = 34.004572 0.0021481092 Force max component initial, final = 1.6636266 0.00016313875 Final line search alpha, max atom move = 0.001953125 3.1863037e-07 Iterations, force evaluations = 402 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 619.26 | 623.35 | 627.44 | 16.4 | 42.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 719.52 | 721.22 | 722.92 | 6.3 | 48.66 Output | 35.086 | 36.269 | 37.453 | 19.7 | 2.45 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 101.2 | | | 6.83 Nlocal: 52822 ave 53900 max 51744 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 25649.5 ave 26727 max 24572 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 3.0698e+06 ave 3.13232e+06 max 3.00729e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6139608 Ave neighs/atom = 58.116012 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 = 47 70 17 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 : 402 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 33.4 | 33.41 | 33.42 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 402 105644 0 -187.72223 -939759.61 0 -939759.61 1674985.5 -361.21457 -451.73916 249.78702 41.205139 39.123499 -178.90846 403 105644 0 17.625586 -939759.64 0 -939759.64 1674891.4 -54.332912 -169.70108 276.91075 39.025161 -82.608623 83.923179 404 105644 0 66.488883 -939759.66 0 -939759.66 1674870.6 35.950273 -57.765464 221.28184 35.145916 50.373278 81.952254 405 105644 0 37.684414 -939759.66 0 -939759.66 1674885.9 22.169262 -30.819037 121.70302 32.543469 -8.4996261 0.18290365 406 105644 0 -2.2669489 -939759.66 0 -939759.66 1674905.3 -15.187804 -45.241813 53.62877 29.712528 18.787431 0.98659942 407 105644 0 -9.3446235 -939759.67 0 -939759.67 1674909 -18.424776 -37.326841 27.717746 27.87235 -12.372303 0.68785668 408 105644 0 -5.3311226 -939759.67 0 -939759.67 1674907.5 -8.4565536 -16.326928 8.7901136 24.670151 -0.51681184 0.051220805 409 105644 0 5.7099814 -939759.67 0 -939759.67 1674902.4 5.7374378 1.4036683 9.9888382 20.974885 2.5776766 0.21760743 410 105644 0 2.3746212 -939759.67 0 -939759.67 1674904.1 2.3780687 0.39636354 4.3494314 19.183557 -3.4873444 0.026392017 411 105644 0 -4.0288677 -939759.67 0 -939759.67 1674907.1 -4.3194196 -2.6543589 -5.1128246 15.461241 2.8669198 -0.19052612 412 105644 0 -5.675304 -939759.67 0 -939759.67 1674908 -5.5036643 -0.67336706 -10.848881 8.1636845 -3.7483663 -0.043802264 413 105644 0 -1.1290253 -939759.67 0 -939759.67 1674905.8 -0.054587865 5.1868069 -8.519295 0.77228456 2.0766461 0.094505748 414 105644 0 0.52810679 -939759.67 0 -939759.67 1674905 1.6824569 6.1048274 -6.202964 -1.051974 0.40001238 0.022752215 415 105644 0 -1.0575757 -939759.67 0 -939759.67 1674905.7 -1.1021226 -0.24020579 -1.8303987 -0.82085597 -2.7493276 -0.25191963 416 105644 0 -1.068145 -939759.67 0 -939759.67 1674905.7 -1.3292385 -1.3736784 -0.50151828 -0.77124378 -0.88215842 -0.20586358 417 105644 0 -0.46684526 -939759.67 0 -939759.67 1674905.4 -0.61360906 -0.74416756 -0.042759144 -0.7503011 0.56984968 -0.0459729 418 105644 0 -0.46684526 -939759.67 0 -939759.67 1674905.4 -0.61360906 -0.74416756 -0.042759144 -0.7503011 0.56984968 -0.0459729 Loop time of 80.3191 on 2 procs for 16 steps with 105644 atoms 16.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -939759.609600341 -939759.665624654 -939759.665624654 Force two-norm initial, final = 859.61213 2.7530379 Force max component initial, final = 524.15524 2.5027781 Final line search alpha, max atom move = 3.2998136e-09 8.2587013e-09 Iterations, force evaluations = 16 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.606 | 31.827 | 32.048 | 3.9 | 39.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 35.648 | 35.803 | 35.957 | 2.6 | 44.58 Output | 0.80778 | 0.8426 | 0.87742 | 3.8 | 1.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 11.85 | | | 14.75 Nlocal: 52822 ave 53180 max 52464 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 25624 ave 25983 max 25265 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 3.06798e+06 ave 3.08875e+06 max 3.04721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 6135960 Ave neighs/atom = 58.081481 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:26:15