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 (238.57024 358.1015 78.302697) with tilt (0 -0.063104209 0) 2 by 2 by 1 MPI processor grid reading atoms ... 421920 atoms reading velocities ... 421920 velocities read_data CPU = 1.232 seconds Changing box ... triclinic box = (0 0 0) to (238.57024 358.1015 78.302697) with tilt (0 -0.063104209 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 = 77 115 25 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) = 61.13 | 61.53 | 61.93 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 421920 0 247.69832 -3753884.5 0 -3753884.5 6689584.3 411.28938 -67.888839 399.69441 1.6561308 -2.6802865 42.561074 1 421920 0 267.45254 -3753931.5 0 -3753931.5 6689584.3 405.69871 -30.270352 426.92927 0.76884093 -2.4681382 37.665949 2 421920 0 263.65223 -3753970.1 0 -3753970.1 6689584.3 386.56969 -19.733829 424.12083 1.9678514 -4.4062567 49.199104 3 421920 0 255.05256 -3753992.4 0 -3753992.4 6689584.3 368.28029 -21.079574 417.95697 4.138993 -3.9812119 61.167955 4 421920 0 227.21722 -3754010 0 -3754010 6689584.3 316.58774 -37.95011 403.01405 7.33999 -3.5977656 68.838527 5 421920 0 215.97479 -3754028.3 0 -3754028.3 6689584.3 292.50049 -38.144006 393.56787 10.735874 -2.4119657 74.341598 6 421920 0 216.54999 -3754043 0 -3754043 6689584.3 303.20566 -40.768017 387.21233 12.448471 -1.7915354 77.603961 7 421920 0 210.17322 -3754054.2 0 -3754054.2 6689584.3 291.5334 -39.03907 378.02534 12.865194 -0.68406857 84.082902 8 421920 0 189.51351 -3754068.1 0 -3754068.1 6689584.3 260.24414 -52.255484 360.55187 13.402518 0.78334922 87.636395 9 421920 0 178.27811 -3754080 0 -3754080 6689584.3 236.99661 -51.906355 349.74407 14.638478 1.1108906 91.000029 10 421920 0 170.36777 -3754089.6 0 -3754089.6 6689584.3 220.23371 -54.391294 345.2609 16.963272 1.1540602 86.801822 11 421920 0 155.16263 -3754098.5 0 -3754098.5 6689584.3 197.82612 -68.823257 336.48503 18.313092 1.2067443 75.00419 12 421920 0 138.20841 -3754107.2 0 -3754107.2 6689584.3 172.70017 -85.153544 327.07862 17.313119 0.56342945 66.799537 13 421920 0 131.15087 -3754113.6 0 -3754113.6 6689584.3 162.30662 -90.896622 322.0426 17.499256 0.48451483 63.130399 14 421920 0 125.87382 -3754117.3 0 -3754117.3 6689584.3 156.76903 -96.365325 317.21777 18.910674 1.8157298 58.673182 15 421920 0 114.2465 -3754121.3 0 -3754121.3 6689584.3 141.27878 -108.82214 310.28287 19.58275 3.5907372 53.320915 16 421920 0 97.125193 -3754125.8 0 -3754125.8 6689584.3 121.53778 -127.69227 297.53007 19.109157 4.9723362 43.692935 17 421920 0 80.789744 -3754130.5 0 -3754130.5 6689584.3 101.17652 -144.7326 285.92531 17.798945 5.9065547 36.104546 18 421920 0 72.317288 -3754137 0 -3754137 6689584.3 90.050496 -153.15495 280.05632 16.903705 6.4785637 34.124853 19 421920 0 70.147386 -3754139.4 0 -3754139.4 6689584.3 86.969777 -153.4458 276.91819 16.347927 6.6319755 35.643063 20 421920 0 64.761116 -3754141.5 0 -3754141.5 6689584.3 78.962581 -156.15076 271.47153 14.669566 7.0056348 38.869645 21 421920 0 59.213536 -3754143.5 0 -3754143.5 6689584.3 71.416053 -159.69907 265.92362 14.000557 7.3942019 40.582363 22 421920 0 57.094994 -3754144.9 0 -3754144.9 6689584.3 69.787346 -162.18671 263.68435 14.846467 7.7724043 40.329405 23 421920 0 52.028533 -3754146.9 0 -3754146.9 6689584.3 65.325644 -168.35723 259.11718 15.451346 8.8886173 39.844051 24 421920 0 46.051783 -3754148.7 0 -3754148.7 6689584.3 58.988639 -173.55404 252.72075 16.170423 9.4624495 38.75119 25 421920 0 33.310407 -3754152.9 0 -3754152.9 6689584.3 44.292236 -182.91284 238.55182 16.222826 9.299067 36.131621 26 421920 0 23.006161 -3754157.6 0 -3754157.6 6689584.3 31.438333 -188.77365 226.3538 16.078819 11.72088 33.845871 27 421920 0 13.48299 -3754162.7 0 -3754162.7 6689584.3 21.988451 -197.77966 216.24017 15.901826 13.543025 31.344365 28 421920 0 9.7412422 -3754165.5 0 -3754165.5 6689584.3 19.989585 -202.82454 212.05868 16.423774 15.038466 30.450762 29 421920 0 1.3725939 -3754168 0 -3754168 6689584.3 14.122492 -212.69712 202.69241 17.300766 18.987397 28.805854 30 421920 0 -3.4339648 -3754169.3 0 -3754169.3 6689584.3 11.03592 -218.94081 197.603 17.883668 22.024326 27.69605 31 421920 0 -7.0888791 -3754171.4 0 -3754171.4 6689584.3 8.0372528 -223.77207 194.46818 18.612644 22.723805 26.712078 32 421920 0 -10.334381 -3754173 0 -3754173 6689584.3 4.6464796 -226.35264 190.70302 19.912771 23.585051 25.966052 33 421920 0 -13.007945 -3754174.3 0 -3754174.3 6689584.3 2.3043281 -229.30532 187.97715 21.249028 25.148474 24.832432 34 421920 0 -19.219881 -3754176.1 0 -3754176.1 6689584.3 -3.6686611 -235.02431 181.03333 23.179392 28.188666 23.439538 35 421920 0 -23.289341 -3754178.1 0 -3754178.1 6689584.3 -6.883414 -239.13203 176.14742 23.406095 31.133746 22.798456 36 421920 0 -28.364469 -3754181.6 0 -3754181.6 6689584.3 -10.367208 -244.89943 170.17323 24.000014 36.064113 20.653662 37 421920 0 -30.817981 -3754184.2 0 -3754184.2 6689584.3 -10.214503 -248.47154 166.2321 24.670025 39.403902 15.711375 38 421920 0 -33.711641 -3754188.4 0 -3754188.4 6689584.3 -10.307749 -251.6652 160.83802 24.197586 43.057751 12.874032 39 421920 0 -36.604488 -3754193.4 0 -3754193.4 6689584.3 -10.153345 -256.329 156.66888 23.610184 44.714651 11.776056 40 421920 0 -37.315254 -3754196.1 0 -3754196.1 6689584.3 -8.3203829 -258.57666 154.95128 24.103635 45.558392 10.784982 41 421920 0 -39.894808 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139.0557 12.56215 54.650995 -4.4155272 50 421920 0 -61.358807 -3754208.6 0 -3754208.6 6689584.3 -36.109764 -286.21561 138.24896 12.703802 53.647587 -6.2440676 51 421920 0 -63.7572 -3754209.7 0 -3754209.7 6689584.3 -37.388167 -290.05859 136.17516 11.251287 53.086347 -8.7379917 52 421920 0 -65.542517 -3754211 0 -3754211 6689584.3 -38.491934 -292.91733 134.78171 10.068734 52.530376 -11.737329 53 421920 0 -67.145603 -3754212.8 0 -3754212.8 6689584.3 -40.116359 -295.02855 133.7081 10.517122 52.607899 -15.07532 54 421920 0 -68.796182 -3754214.4 0 -3754214.4 6689584.3 -42.053968 -296.30152 131.96695 10.205467 54.379766 -17.614903 55 421920 0 -71.809935 -3754216.9 0 -3754216.9 6689584.3 -43.612746 -300.60629 128.78923 7.8160893 55.904429 -21.611268 56 421920 0 -73.191794 -3754219.7 0 -3754219.7 6689584.3 -44.582613 -303.04944 128.05667 7.0114781 55.694663 -25.323684 57 421920 0 -74.382943 -3754221.1 0 -3754221.1 6689584.3 -45.891636 -304.60696 127.34976 7.4918378 55.859383 -26.204963 58 421920 0 -75.980601 -3754221.6 0 -3754221.6 6689584.3 -47.21164 -306.88557 126.1554 7.5731769 56.844845 -27.661892 59 421920 0 -77.36153 -3754222.1 0 -3754222.1 6689584.3 -48.439652 -309.14094 125.496 7.8721929 57.285734 -29.552699 60 421920 0 -81.135061 -3754223.1 0 -3754223.1 6689584.3 -51.02475 -315.14903 122.76859 7.5634715 57.553632 -34.277489 61 421920 0 -83.005188 -3754224.1 0 -3754224.1 6689584.3 -52.732865 -318.07567 121.79297 6.8012334 58.246972 -37.835189 62 421920 0 -85.419375 -3754225.9 0 -3754225.9 6689584.3 -55.040897 -321.44206 120.22484 8.8869277 60.648227 -41.62862 63 421920 0 -87.584366 -3754227.2 0 -3754227.2 6689584.3 -57.255985 -323.85803 118.36092 10.385575 62.736222 -44.814309 64 421920 0 -88.61123 -3754228.5 0 -3754228.5 6689584.3 -58.566071 -325.18669 117.91907 10.273603 64.412859 -47.943151 65 421920 0 -89.622167 -3754229.6 0 -3754229.6 6689584.3 -59.302773 -326.69399 117.13026 10.260375 64.575619 -49.133827 66 421920 0 -91.485363 -3754230.4 0 -3754230.4 6689584.3 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69.010043 -71.191111 75 421920 0 -108.68195 -3754240 0 -3754240 6689584.3 -74.792409 -354.8685 103.61506 14.153947 70.244586 -71.969494 76 421920 0 -109.43036 -3754240.6 0 -3754240.6 6689584.3 -75.16896 -356.06001 102.93789 14.561764 70.121295 -73.00757 77 421920 0 -110.74541 -3754241.2 0 -3754241.2 6689584.3 -76.430382 -357.93445 102.12859 15.421649 70.995587 -74.556073 78 421920 0 -112.15562 -3754241.9 0 -3754241.9 6689584.3 -77.501273 -360.66457 101.69899 15.733628 70.944025 -77.954487 79 421920 0 -112.67623 -3754242.2 0 -3754242.2 6689584.3 -78.00854 -361.56259 101.54245 15.83375 70.856473 -79.573846 80 421920 0 -114.20929 -3754243 0 -3754243 6689584.3 -79.411524 -363.43572 100.21939 16.282952 71.176984 -80.707621 81 421920 0 -115.47252 -3754243.7 0 -3754243.7 6689584.3 -80.42764 -365.26743 99.277497 16.894993 71.521753 -82.22768 82 421920 0 -117.10136 -3754244.1 0 -3754244.1 6689584.3 -82.071406 -367.21191 97.979221 17.031306 71.989496 -83.210666 83 421920 0 -118.68884 -3754244.7 0 -3754244.7 6689584.3 -83.139047 -370.16872 97.241247 17.226529 71.860607 -86.42623 84 421920 0 -119.27784 -3754245 0 -3754245 6689584.3 -83.707334 -371.03716 96.910985 16.782402 71.572648 -87.537333 85 421920 0 -120.10313 -3754245.4 0 -3754245.4 6689584.3 -84.648005 -371.74972 96.088341 16.798879 71.763577 -87.412472 86 421920 0 -119.81193 -3754245.8 0 -3754245.8 6689584.3 -84.334252 -371.25583 96.154289 17.137723 71.418108 -87.545955 87 421920 0 -119.82012 -3754246 0 -3754246 6689584.3 -84.70813 -370.62511 95.872878 16.829187 71.278062 -87.134569 88 421920 0 -119.74502 -3754246.7 0 -3754246.7 6689584.3 -84.706908 -370.56823 96.040094 17.338865 71.333838 -88.671681 89 421920 0 -122.79844 -3754248.5 0 -3754248.5 6689584.3 -87.666804 -374.70382 93.97529 18.594468 73.569827 -92.694599 90 421920 0 -124.18959 -3754250.3 0 -3754250.3 6689584.3 -88.797011 -376.9039 93.132132 18.298541 72.54576 -96.92202 91 421920 0 -125.46674 -3754252.1 0 -3754252.1 6689584.3 -90.845678 -377.6061 92.05155 17.781537 71.417057 -99.231198 92 421920 0 -125.66448 -3754254 0 -3754254 6689584.3 -91.745184 -377.20659 91.958331 18.64355 71.729412 -103.06521 93 421920 0 -127.09006 -3754256.4 0 -3754256.4 6689584.3 -93.350316 -378.55527 90.635413 18.961831 73.78593 -106.8933 94 421920 0 -127.9585 -3754259.6 0 -3754259.6 6689584.3 -95.810162 -378.37668 90.311328 19.241252 74.328491 -112.35958 95 421920 0 -127.01983 -3754262.3 0 -3754262.3 6689584.3 -95.524562 -376.32305 90.788139 19.558451 73.773512 -116.81605 96 421920 0 -129.50235 -3754265.3 0 -3754265.3 6689584.3 -98.124407 -378.78353 88.400902 21.512922 75.118355 -118.36092 97 421920 0 -130.67603 -3754266.4 0 -3754266.4 6689584.3 -99.84059 -379.77649 87.588985 21.959718 75.019107 -118.73119 98 421920 0 -131.30606 -3754266.8 0 -3754266.8 6689584.3 -100.21851 -380.73604 87.036384 22.861286 75.60629 -119.83813 99 421920 0 -132.69382 -3754267.3 0 -3754267.3 6689584.3 -101.77325 -382.7571 86.448889 24.486419 77.403541 -120.80648 100 421920 0 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75.042264 -198.65503 648 421920 0 -122.76557 -3754330.7 0 -3754330.7 6689584.3 -162.9274 -308.66358 103.29426 22.794105 75.041592 -198.65669 649 421920 0 -122.76637 -3754330.7 0 -3754330.7 6689584.3 -162.92841 -308.665 103.29431 22.794259 75.043029 -198.65495 650 421920 0 -122.76488 -3754330.7 0 -3754330.7 6689584.3 -162.92746 -308.66402 103.29685 22.795767 75.042816 -198.65621 651 421920 0 -122.76272 -3754330.7 0 -3754330.7 6689584.3 -162.92549 -308.66196 103.29928 22.796589 75.041934 -198.65804 652 421920 0 -122.76285 -3754330.7 0 -3754330.7 6689584.3 -162.92555 -308.66229 103.29929 22.796595 75.04235 -198.65718 653 421920 0 -122.76022 -3754330.7 0 -3754330.7 6689584.3 -162.92282 -308.66009 103.30226 22.797236 75.041261 -198.65913 654 421920 0 -122.75964 -3754330.7 0 -3754330.7 6689584.3 -162.92233 -308.65965 103.30306 22.79731 75.041271 -198.65912 655 421920 0 -122.76083 -3754330.7 0 -3754330.7 6689584.3 -162.92377 -308.66064 103.30191 22.796911 75.042103 -198.65769 656 421920 0 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6689584.3 -162.91305 -308.63391 103.32558 22.798634 75.040552 -198.66323 665 421920 0 -122.74139 -3754330.7 0 -3754330.7 6689584.3 -162.91473 -308.63391 103.32448 22.797427 75.041416 -198.66183 666 421920 0 -122.74073 -3754330.7 0 -3754330.7 6689584.3 -162.91461 -308.63238 103.32479 22.796827 75.041032 -198.66192 667 421920 0 -122.74131 -3754330.7 0 -3754330.7 6689584.3 -162.91629 -308.63172 103.32409 22.796642 75.041425 -198.66116 668 421920 0 -122.74081 -3754330.7 0 -3754330.7 6689584.3 -162.91582 -308.63095 103.32435 22.796834 75.041636 -198.66089 669 421920 0 -122.73956 -3754330.7 0 -3754330.7 6689584.3 -162.91489 -308.62939 103.3256 22.797272 75.040848 -198.66162 670 421920 0 -122.73862 -3754330.7 0 -3754330.7 6689584.3 -162.91539 -308.62697 103.32649 22.796466 75.041271 -198.66037 671 421920 0 -122.73519 -3754330.7 0 -3754330.7 6689584.3 -162.91277 -308.62189 103.32909 22.796122 75.040399 -198.65922 672 421920 0 -122.73282 -3754330.7 0 -3754330.7 6689584.3 -162.91246 -308.61683 103.33083 22.795377 75.040277 -198.65722 673 421920 0 -122.73133 -3754330.7 0 -3754330.7 6689584.3 -162.9171 -308.60884 103.33196 22.793513 75.041765 -198.65307 674 421920 0 -122.72675 -3754330.7 0 -3754330.7 6689584.3 -162.91377 -308.60239 103.3359 22.794497 75.040298 -198.65522 675 421920 0 -122.72613 -3754330.7 0 -3754330.7 6689584.3 -162.91463 -308.59922 103.33544 22.794095 75.041168 -198.65347 676 421920 0 -122.72538 -3754330.7 0 -3754330.7 6689584.3 -162.91703 -308.59475 103.33563 22.79428 75.04216 -198.65087 677 421920 0 -122.72078 -3754330.7 0 -3754330.7 6689584.3 -162.91614 -308.58581 103.33962 22.795519 75.04062 -198.65143 678 421920 0 -122.71894 -3754330.7 0 -3754330.7 6689584.3 -162.91853 -308.57914 103.34085 22.794536 75.041488 -198.64779 679 421920 0 -122.71684 -3754330.7 0 -3754330.7 6689584.3 -162.91665 -308.57629 103.34242 22.794417 75.042567 -198.64491 680 421920 0 -122.71156 -3754330.7 0 -3754330.7 6689584.3 -162.91186 -308.57037 103.34756 22.796598 75.041088 -198.6471 681 421920 0 -122.70964 -3754330.7 0 -3754330.7 6689584.3 -162.91208 -308.56701 103.35018 22.796906 75.04054 -198.64827 682 421920 0 -122.70949 -3754330.7 0 -3754330.7 6689584.3 -162.91227 -308.56685 103.35067 22.795741 75.040786 -198.64761 683 421920 0 -122.70935 -3754330.7 0 -3754330.7 6689584.3 -162.91144 -308.56727 103.35065 22.795771 75.04059 -198.64803 684 421920 0 -122.70986 -3754330.7 0 -3754330.7 6689584.3 -162.91235 -308.56766 103.35042 22.795147 75.041316 -198.64717 685 421920 0 -122.70943 -3754330.7 0 -3754330.7 6689584.3 -162.91202 -308.56723 103.35096 22.795128 75.041153 -198.64761 686 421920 0 -122.70921 -3754330.7 0 -3754330.7 6689584.3 -162.91177 -308.56703 103.35118 22.79519 75.041014 -198.64785 687 421920 0 -122.70921 -3754330.7 0 -3754330.7 6689584.3 -162.91177 -308.56703 103.35118 22.79519 75.041014 -198.64785 Loop time of 398.486 on 4 procs for 687 steps with 421920 atoms 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3753884.52663601 -3754330.7178188 -3754330.7178188 Force two-norm initial, final = 43.216886 0.0047238374 Force max component initial, final = 2.1207283 0.0001637226 Final line search alpha, max atom move = 0.00048828125 7.9942678e-08 Iterations, force evaluations = 687 3346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.3 | 383.61 | 389.28 | 21.7 | 96.27 Neigh | 0.21227 | 0.21562 | 0.21931 | 0.6 | 0.05 Comm | 4.3696 | 10.028 | 14.332 | 133.9 | 2.52 Output | 0.63981 | 0.64407 | 0.65338 | 0.7 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.991 | | | 1.00 Nlocal: 105480 ave 106920 max 104028 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 38241.2 ave 39809 max 36689 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: 6.12142e+06 ave 6.20562e+06 max 6.03644e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 24485688 Ave neighs/atom = 58.033959 Neighbor list builds = 1 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 = 77 115 25 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 : 687 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 61.38 | 61.78 | 62.18 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 687 421920 0 -122.70921 -3754330.7 0 -3754330.7 6689584.3 -162.91177 -308.56703 103.35118 22.79519 75.041014 -198.64785 688 421920 0 -71.166516 -3754330.8 0 -3754330.8 6689482.6 -97.813822 -232.76473 117.079 22.595362 -35.950071 -64.817119 689 421920 0 -32.007522 -3754330.8 0 -3754330.8 6689405.9 -49.623727 -165.445 119.04616 21.370919 33.203961 -7.6647537 690 421920 0 -3.6509578 -3754330.8 0 -3754330.8 6689350.8 -14.542043 -104.89849 108.48766 20.431965 -19.974417 13.327998 691 421920 0 9.3196133 -3754330.8 0 -3754330.8 6689326.5 2.9442296 -54.126268 79.140879 18.666135 18.680706 3.8779699 692 421920 0 7.1454958 -3754330.8 0 -3754330.8 6689331.5 2.2943937 -37.941292 57.083386 17.735637 -8.3922573 -0.9304737 693 421920 0 -5.1567368 -3754330.8 0 -3754330.8 6689357.1 -7.2117036 -15.78643 7.5279228 14.892829 25.146985 -0.5824304 694 421920 0 -9.5660808 -3754330.8 0 -3754330.8 6689366.5 -9.9767058 -2.5709731 -16.150563 13.296619 15.391205 -0.11827608 695 421920 0 -7.4203186 -3754330.8 0 -3754330.8 6689362.2 -7.6728209 -1.0007066 -13.587428 13.120047 3.1459131 -0.0838884 696 421920 0 -3.3527952 -3754330.8 0 -3754330.8 6689354.1 -3.3160368 1.7904373 -8.5327861 12.602746 -2.9751998 -0.029659563 697 421920 0 4.0296571 -3754330.8 0 -3754330.8 6689339.4 4.5520459 6.1493948 1.3875306 11.137596 0.46308706 0.041778498 698 421920 0 -0.5873272 -3754330.8 0 -3754330.8 6689348.4 -0.71859677 -2.7928728 1.749488 7.582946 -1.0081356 -0.12470369 699 421920 0 -0.65780049 -3754330.8 0 -3754330.8 6689348.6 -0.80844471 -2.7946152 1.6296584 6.6822472 1.7178792 0.028981894 700 421920 0 0.98187338 -3754330.8 0 -3754330.8 6689345.4 0.94352501 1.455184 0.54691113 -0.43169544 -0.16380847 0.88981253 701 421920 0 0.6133102 -3754330.8 0 -3754330.8 6689346.1 0.54089821 1.1147444 0.18428795 -0.65482027 0.024295218 0.30148397 702 421920 0 0.071130723 -3754330.8 0 -3754330.8 6689347.2 -0.018537681 0.43409918 -0.20216933 -0.61086412 -0.052019962 -0.1285175 703 421920 0 0.071130723 -3754330.8 0 -3754330.8 6689347.2 -0.018537681 0.43409918 -0.20216933 -0.61086412 -0.052019962 -0.1285175 Loop time of 14.4058 on 4 procs for 16 steps with 421920 atoms 97.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3754330.71781881 -3754330.83324597 -3754330.83324597 Force two-norm initial, final = 3279.015 3.2488914 Force max component initial, final = 2527.0404 1.812558 Final line search alpha, max atom move = 6.1443383e-10 1.1136969e-09 Iterations, force evaluations = 16 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.317 | 12.465 | 12.646 | 3.9 | 86.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14216 | 0.32289 | 0.47148 | 24.4 | 2.24 Output | 0.012832 | 0.01292 | 0.013116 | 0.1 | 0.09 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.605 | | | 11.14 Nlocal: 105480 ave 106932 max 104034 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 38245.8 ave 39809 max 36677 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: 6.1214e+06 ave 6.20626e+06 max 6.03677e+06 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 24485604 Ave neighs/atom = 58.03376 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:06:54