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 (183.20188 277.52866 65.252233) with tilt (0 -0.068479949 0) 2 by 2 by 1 MPI processor grid reading atoms ... 209250 atoms reading velocities ... 209250 velocities read_data CPU = 0.610 seconds Changing box ... triclinic box = (0 0 0) to (183.20188 277.52866 65.252233) with tilt (0 -0.068479949 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 = 59 89 21 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) = 32.56 | 32.77 | 32.97 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 209250 0 300.66666 -1861379.9 0 -1861379.9 3317669.7 522.18374 -194.43907 574.25532 3.6364172 -4.9060528 55.042263 1 209250 0 322.73358 -1861409.5 0 -1861409.5 3317669.7 543.25312 -169.06447 594.01208 3.0559118 -3.7807832 44.344142 2 209250 0 330.60889 -1861434.1 0 -1861434.1 3317669.7 533.12756 -150.411 609.11011 2.0270039 -3.207307 51.990164 3 209250 0 315.55797 -1861453.5 0 -1861453.5 3317669.7 483.85161 -147.21487 610.03717 2.0244905 -4.2583086 74.550641 4 209250 0 313.60989 -1861466.2 0 -1861466.2 3317669.7 449.25052 -106.17338 597.75254 2.5016449 -4.3649195 116.67907 5 209250 0 299.94101 -1861484.4 0 -1861484.4 3317669.7 420.01076 -104.2936 584.10588 1.8579888 -4.5084974 127.50349 6 209250 0 265.5838 -1861497.2 0 -1861497.2 3317669.7 368.01825 -138.47984 567.213 -0.7313883 -6.797008 117.9995 7 209250 0 198.51553 -1861504.9 0 -1861504.9 3317669.7 261.59942 -191.37562 525.3228 -4.1233392 -9.7201755 107.63406 8 209250 0 160.58182 -1861515.9 0 -1861515.9 3317669.7 193.05059 -208.58735 497.28222 -5.395196 -9.8491051 101.38941 9 209250 0 154.77751 -1861525.5 0 -1861525.5 3317669.7 166.60998 -192.63267 490.35522 -6.721377 -10.730508 104.3193 10 209250 0 147.64594 -1861532.1 0 -1861532.1 3317669.7 148.26068 -189.45797 484.1351 -7.0614917 -11.888112 108.24747 11 209250 0 132.67058 -1861540 0 -1861540 3317669.7 130.64425 -206.03364 473.40115 -8.1790298 -12.943436 110.2968 12 209250 0 127.00769 -1861544.3 0 -1861544.3 3317669.7 116.41173 -206.47466 471.08602 -9.5862264 -13.793438 112.4952 13 209250 0 118.99929 -1861547.4 0 -1861547.4 3317669.7 99.958338 -209.68233 466.72186 -11.173976 -13.318695 116.69651 14 209250 0 111.0288 -1861550.8 0 -1861550.8 3317669.7 83.44562 -210.47652 460.11732 -9.9069748 -11.108387 118.80763 15 209250 0 110.07012 -1861554.1 0 -1861554.1 3317669.7 84.752376 -210.51611 455.97408 -8.8670261 -9.2286451 116.36135 16 209250 0 109.75572 -1861557.1 0 -1861557.1 3317669.7 85.769625 -210.32833 453.82587 -8.8986532 -8.3325571 115.18603 17 209250 0 108.35523 -1861560.4 0 -1861560.4 3317669.7 86.401255 -209.66363 448.32808 -12.084407 -5.9349563 111.93542 18 209250 0 102.48166 -1861564.4 0 -1861564.4 3317669.7 82.800209 -216.92039 441.56516 -16.509603 -3.5492873 107.48813 19 209250 0 88.862905 -1861569 0 -1861569 3317669.7 71.616957 -236.85914 431.8309 -16.405873 -3.5973084 99.041634 20 209250 0 83.905371 -1861573.3 0 -1861573.3 3317669.7 66.455445 -239.35947 424.62014 -16.035204 -4.2234829 95.160153 21 209250 0 83.657463 -1861578.9 0 -1861578.9 3317669.7 68.389961 -237.79137 420.3738 -15.875592 -5.5403274 91.317074 22 209250 0 83.008011 -1861581.5 0 -1861581.5 3317669.7 70.760528 -239.31099 417.57449 -16.433381 -6.4660985 85.844789 23 209250 0 80.418989 -1861583.2 0 -1861583.2 3317669.7 70.656092 -239.45042 410.0513 -13.389065 -6.5452285 82.724889 24 209250 0 72.472798 -1861584.9 0 -1861584.9 3317669.7 63.05929 -247.09992 401.45902 -9.708961 -6.7767448 80.646123 25 209250 0 60.402284 -1861587.2 0 -1861587.2 3317669.7 49.443592 -258.9694 390.73267 -9.2456033 -7.0714476 80.821665 26 209250 0 47.557302 -1861589 0 -1861589 3317669.7 32.972166 -266.09963 375.79936 -8.0071331 -6.8344214 83.390612 27 209250 0 40.038122 -1861592.1 0 -1861592.1 3317669.7 24.953795 -269.43629 364.59686 -8.3836688 -6.0776923 81.690425 28 209250 0 31.968066 -1861594.9 0 -1861594.9 3317669.7 16.820585 -274.81024 353.89385 -6.4978733 -5.495288 80.824352 29 209250 0 22.597533 -1861597.6 0 -1861597.6 3317669.7 9.2042077 -283.44721 342.0356 -4.27018 -4.0012483 79.478766 30 209250 0 15.77578 -1861600.7 0 -1861600.7 3317669.7 4.2157946 -288.96058 332.07213 -2.9805041 -1.0453685 78.676264 31 209250 0 9.9234499 -1861603 0 -1861603 3317669.7 -2.4314574 -290.33264 322.53444 0.36015645 -0.071587814 80.329837 32 209250 0 4.6570701 -1861604.4 0 -1861604.4 3317669.7 -9.2261061 -292.61723 315.81455 -0.36182562 -2.7105696 78.177901 33 209250 0 -4.4684988 -1861607.7 0 -1861607.7 3317669.7 -18.243391 -301.88863 306.72652 -0.87441574 -4.2711197 74.150842 34 209250 0 -11.750507 -1861610.3 0 -1861610.3 3317669.7 -25.612236 -308.08786 298.44857 0.63930649 -5.8463698 72.282797 35 209250 0 -18.174491 -1861611.9 0 -1861611.9 3317669.7 -32.846579 -313.31571 291.63882 1.0097622 -6.8263541 70.046431 36 209250 0 -27.440804 -1861614.1 0 -1861614.1 3317669.7 -45.360252 -321.26404 284.30188 1.6070881 -8.539078 65.983491 37 209250 0 -35.062302 -1861616.5 0 -1861616.5 3317669.7 -56.902907 -327.09019 278.8062 1.8863953 -9.8152522 62.583671 38 209250 0 -39.309653 -1861617.8 0 -1861617.8 3317669.7 -63.336019 -329.96014 275.3672 0.18764847 -9.8525202 61.463118 39 209250 0 -45.064011 -1861619.1 0 -1861619.1 3317669.7 -71.299413 -335.26135 271.36873 -2.2579094 -11.232337 58.602262 40 209250 0 -48.123136 -1861619.9 0 -1861619.9 3317669.7 -74.795695 -338.60834 269.03462 -3.7113022 -12.028854 56.187881 41 209250 0 -51.551824 -1861621 0 -1861621 3317669.7 -77.995342 -343.11886 266.45874 -4.2817227 -12.386541 54.303587 42 209250 0 -53.900892 -1861621.6 0 -1861621.6 3317669.7 -79.558347 -346.82258 264.67825 -3.5056469 -12.56724 52.351813 43 209250 0 -55.955551 -1861622.2 0 -1861622.2 3317669.7 -80.722872 -350.14843 263.00465 -2.7845286 -12.037817 50.403798 44 209250 0 -58.574485 -1861623.4 0 -1861623.4 3317669.7 -80.946007 -355.17331 260.39587 -0.41767338 -10.399976 46.388857 45 209250 0 -63.460938 -1861625.6 0 -1861625.6 3317669.7 -82.762574 -363.46175 255.84151 -1.742342 -10.530577 40.201437 46 209250 0 -67.430794 -1861628.1 0 -1861628.1 3317669.7 -83.419393 -369.71583 250.84284 -4.5337402 -13.988124 33.952755 47 209250 0 -73.505938 -1861632.3 0 -1861632.3 3317669.7 -86.168483 -378.35672 244.00739 -3.7497417 -16.398126 24.937542 48 209250 0 -77.883994 -1861636.4 0 -1861636.4 3317669.7 -89.161848 -385.47274 240.9826 -6.2906675 -19.35606 12.340092 49 209250 0 -86.342891 -1861641.1 0 -1861641.1 3317669.7 -92.706117 -400.9699 234.64734 -12.229097 -22.129592 -10.688278 50 209250 0 -85.131141 -1861645.9 0 -1861645.9 3317669.7 -92.020949 -400.83797 237.46549 -12.89574 -21.707005 -26.507154 51 209250 0 -83.4011 -1861650.7 0 -1861650.7 3317669.7 -89.637194 -398.3678 237.80169 -10.085529 -19.338785 -34.51967 52 209250 0 -82.815705 -1861655.3 0 -1861655.3 3317669.7 -90.380028 -393.2227 235.15561 -12.752979 -22.917845 -38.740546 53 209250 0 -82.569875 -1861657.7 0 -1861657.7 3317669.7 -91.595949 -390.34401 234.23033 -17.148959 -27.952428 -39.221448 54 209250 0 -84.911473 -1861658.9 0 -1861658.9 3317669.7 -95.380171 -391.67941 232.32516 -19.840502 -31.638087 -40.472163 55 209250 0 -86.620559 -1861659.9 0 -1861659.9 3317669.7 -97.786282 -392.85121 230.77581 -18.684941 -33.543313 -42.871289 56 209250 0 -88.237439 -1861660.9 0 -1861660.9 3317669.7 -100.01241 -394.2757 229.57579 -18.32579 -33.590877 -45.18515 57 209250 0 -90.13649 -1861661.6 0 -1861661.6 3317669.7 -102.25069 -395.95787 227.79909 -19.386051 -32.988223 -46.850159 58 209250 0 -90.86997 -1861662 0 -1861662 3317669.7 -103.57816 -396.50904 227.47729 -19.352119 -32.371386 -48.853152 59 209250 0 -91.912432 -1861662.4 0 -1861662.4 3317669.7 -104.55764 -397.55543 226.37577 -18.921436 -32.170309 -50.163873 60 209250 0 -92.1721 -1861662.9 0 -1861662.9 3317669.7 -105.12771 -396.08683 224.69825 -19.05119 -32.572486 -50.886555 61 209250 0 -92.822779 -1861663.5 0 -1861663.5 3317669.7 -107.16137 -394.98933 223.68236 -17.872013 -32.295734 -52.004187 62 209250 0 -94.814475 -1861664.2 0 -1861664.2 3317669.7 -109.99447 -396.15466 221.70571 -16.558855 -31.028794 -52.877903 63 209250 0 -95.151743 -1861664.7 0 -1861664.7 3317669.7 -111.02024 -395.19202 220.75703 -15.930604 -30.303429 -53.319889 64 209250 0 -96.94851 -1861665.2 0 -1861665.2 3317669.7 -114.67479 -395.80347 219.63273 -13.835258 -30.343569 -55.036594 65 209250 0 -102.47762 -1861666.3 0 -1861666.3 3317669.7 -122.39877 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-3.3924635 -90.574668 74 209250 0 -121.67719 -1861683.1 0 -1861683.1 3317669.7 -180.69054 -387.07179 202.73077 14.902817 -3.3704565 -90.599923 75 209250 0 -121.00893 -1861683.5 0 -1861683.5 3317669.7 -177.99007 -387.4044 202.36769 13.430446 -3.8819453 -89.944852 76 209250 0 -118.54623 -1861684 0 -1861684 3317669.7 -172.8318 -386.46921 203.6623 11.361445 -4.1964426 -89.832593 77 209250 0 -116.74874 -1861684.6 0 -1861684.6 3317669.7 -169.88537 -384.86603 204.5052 11.017417 -4.7634693 -90.336074 78 209250 0 -116.07753 -1861684.8 0 -1861684.8 3317669.7 -169.26613 -383.78106 204.8146 11.322519 -4.951926 -90.443936 79 209250 0 -114.66324 -1861685 0 -1861685 3317669.7 -167.87495 -381.70808 205.59332 11.523296 -5.0730587 -90.103524 80 209250 0 -111.75256 -1861685.5 0 -1861685.5 3317669.7 -164.0116 -377.51821 206.27214 10.757556 -6.039444 -88.320092 81 209250 0 -104.10496 -1861686.5 0 -1861686.5 3317669.7 -155.00714 -366.68699 209.37925 8.7625334 -8.9031164 -84.260393 82 209250 0 -101.53405 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-164.60833 -203.86775 276.37074 -11.60132 -24.946565 -125.99595 624 209250 0 -30.701118 -1861711.1 0 -1861711.1 3317669.7 -164.60799 -203.86668 276.37131 -11.600881 -24.946028 -125.99531 625 209250 0 -30.699604 -1861711.1 0 -1861711.1 3317669.7 -164.60733 -203.86483 276.37334 -11.60154 -24.944827 -125.99516 626 209250 0 -30.698115 -1861711.1 0 -1861711.1 3317669.7 -164.60612 -203.8637 276.37547 -11.602226 -24.944268 -125.99634 627 209250 0 -30.696116 -1861711.1 0 -1861711.1 3317669.7 -164.60473 -203.86185 276.37823 -11.60239 -24.943183 -125.99802 628 209250 0 -30.694058 -1861711.1 0 -1861711.1 3317669.7 -164.6046 -203.85877 276.3812 -11.601615 -24.941669 -125.99951 629 209250 0 -30.691954 -1861711.1 0 -1861711.1 3317669.7 -164.60591 -203.85589 276.38593 -11.599678 -24.938001 -126.00027 630 209250 0 -30.691131 -1861711.1 0 -1861711.1 3317669.7 -164.60876 -203.85205 276.38742 -11.595482 -24.935309 -126.00064 631 209250 0 -30.689248 -1861711.1 0 -1861711.1 3317669.7 -164.6098 -203.84951 276.39157 -11.593295 -24.932651 -126.0029 632 209250 0 -30.686167 -1861711.1 0 -1861711.1 3317669.7 -164.6104 -203.84534 276.39724 -11.593721 -24.929386 -126.00605 633 209250 0 -30.678247 -1861711.1 0 -1861711.1 3317669.7 -164.61372 -203.82702 276.406 -11.582697 -24.922812 -126.00793 634 209250 0 -30.669557 -1861711.1 0 -1861711.1 3317669.7 -164.61161 -203.81324 276.41618 -11.575602 -24.918545 -126.01076 635 209250 0 -30.666295 -1861711.1 0 -1861711.1 3317669.7 -164.61655 -203.80403 276.4217 -11.581362 -24.915793 -126.0145 636 209250 0 -30.656833 -1861711.1 0 -1861711.1 3317669.7 -164.6208 -203.78113 276.43143 -11.572279 -24.909765 -126.01512 637 209250 0 -30.64975 -1861711.1 0 -1861711.1 3317669.7 -164.61609 -203.76964 276.43648 -11.566112 -24.908391 -126.01373 638 209250 0 -30.651088 -1861711.1 0 -1861711.1 3317669.7 -164.61496 -203.77355 276.43524 -11.572556 -24.910671 -126.01407 639 209250 0 -30.648608 -1861711.1 0 -1861711.1 3317669.7 -164.6137 -203.76866 276.43654 -11.572413 -24.911889 -126.01243 640 209250 0 -30.646182 -1861711.1 0 -1861711.1 3317669.7 -164.61101 -203.76314 276.43561 -11.571679 -24.914161 -126.00869 641 209250 0 -30.64572 -1861711.1 0 -1861711.1 3317669.7 -164.61037 -203.76183 276.43503 -11.575264 -24.916546 -126.00685 642 209250 0 -30.646324 -1861711.1 0 -1861711.1 3317669.7 -164.6109 -203.76236 276.43429 -11.576241 -24.917108 -126.00669 643 209250 0 -30.646162 -1861711.1 0 -1861711.1 3317669.7 -164.61066 -203.76211 276.43429 -11.575782 -24.917132 -126.0065 644 209250 0 -30.646329 -1861711.1 0 -1861711.1 3317669.7 -164.61072 -203.76175 276.43348 -11.574713 -24.917436 -126.00583 645 209250 0 -30.648403 -1861711.1 0 -1861711.1 3317669.7 -164.61264 -203.76411 276.43154 -11.576464 -24.918242 -126.00561 646 209250 0 -30.650118 -1861711.1 0 -1861711.1 3317669.7 -164.6135 -203.76462 276.42777 -11.573242 -24.919254 -126.00312 647 209250 0 -30.648899 -1861711.1 0 -1861711.1 3317669.7 -164.61234 -203.76226 276.42791 -11.56996 -24.919074 -126.00195 648 209250 0 -30.649504 -1861711.1 0 -1861711.1 3317669.7 -164.61278 -203.76304 276.4273 -11.570852 -24.919381 -126.00205 649 209250 0 -30.65025 -1861711.1 0 -1861711.1 3317669.7 -164.61312 -203.76427 276.42664 -11.571608 -24.919745 -126.00228 650 209250 0 -30.650403 -1861711.1 0 -1861711.1 3317669.7 -164.61313 -203.7644 276.42632 -11.571431 -24.919793 -126.00229 651 209250 0 -30.649614 -1861711.1 0 -1861711.1 3317669.7 -164.61257 -203.76303 276.42676 -11.570414 -24.919295 -126.00212 652 209250 0 -30.649614 -1861711.1 0 -1861711.1 3317669.7 -164.61257 -203.76303 276.42676 -11.570414 -24.919295 -126.00212 Loop time of 198.135 on 4 procs for 652 steps with 209250 atoms 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1861379.86982378 -1861711.09815398 -1861711.09815398 Force two-norm initial, final = 42.490474 0.0037849271 Force max component initial, final = 2.1099728 0.00021339337 Final line search alpha, max atom move = 0.00048828125 1.0419598e-07 Iterations, force evaluations = 652 3205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.62 | 188.49 | 192.66 | 24.1 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.36 | 7.519 | 11.374 | 120.2 | 3.79 Output | 0.31581 | 0.31962 | 0.32976 | 1.0 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.803 | | | 0.91 Nlocal: 52312.5 ave 53235 max 51385 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 24271.5 ave 25211 max 23334 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 3.03881e+06 ave 3.0922e+06 max 2.98495e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 12155240 Ave neighs/atom = 58.089558 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 = 59 89 21 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 : 652 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 32.81 | 33.02 | 33.22 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 652 209250 0 -30.649614 -1861711.1 0 -1861711.1 3317669.7 -164.61257 -203.76303 276.42676 -11.570414 -24.919295 -126.00212 653 209250 0 -4.9560279 -1861711.1 0 -1861711.1 3317648.1 -94.529507 -140.07136 219.73279 -11.2838 30.484887 2.2906948 654 209250 0 5.5471467 -1861711.1 0 -1861711.1 3317642 -43.963267 -80.21356 140.81827 -9.7524567 -74.887361 5.0519179 655 209250 0 10.573328 -1861711.1 0 -1861711.1 3317641 -1.2545052 -25.698263 58.672752 -9.0168333 -12.37392 3.7051559 656 209250 0 5.047501 -1861711.1 0 -1861711.1 3317646.6 -4.943741 -24.595466 44.68171 -8.7635334 8.3774412 1.1806047 657 209250 0 -2.9995298 -1861711.1 0 -1861711.1 3317655 -8.656211 -18.838885 18.496507 -7.8362904 -3.6329095 -1.6243776 658 209250 0 -1.093285 -1861711.1 0 -1861711.1 3317653.3 -4.8689921 -12.733554 14.322691 -7.4288614 3.6198297 -0.042700788 659 209250 0 0.48551003 -1861711.1 0 -1861711.1 3317652 -1.5816433 -6.9490052 9.9871786 -6.8378778 -2.4528988 0.62660304 660 209250 0 0.67773127 -1861711.1 0 -1861711.1 3317652 -0.077033068 -2.723171 4.8333979 -6.1500875 2.8742732 0.097221326 661 209250 0 0.25232311 -1861711.1 0 -1861711.1 3317652.5 0.65011601 0.81852739 -0.71167406 -5.2047636 -0.97318123 -0.37456483 662 209250 0 -0.0080296065 -1861711.1 0 -1861711.1 3317652.8 0.59163177 1.4360899 -2.0518104 -4.7612804 -0.20885372 -0.20141917 663 209250 0 -0.054714006 -1861711.1 0 -1861711.1 3317652.8 0.014202213 0.19906039 -0.37740462 -3.8746938 1.4209624 0.45206225 664 209250 0 -0.046322457 -1861711.1 0 -1861711.1 3317652.7 -0.4137291 -0.74540438 1.0201661 -2.9674161 -0.85348589 0.43919012 665 209250 0 0.010735945 -1861711.1 0 -1861711.1 3317652.6 -0.61881957 -1.2777245 1.9287519 -2.0735288 -0.59595329 -0.044395448 666 209250 0 0.0166417 -1861711.1 0 -1861711.1 3317652.6 -0.51910136 -1.1088237 1.6778502 -2.016935 0.12677056 -0.012347412 667 209250 0 0.031115609 -1861711.1 0 -1861711.1 3317652.7 -0.027040863 -0.23222277 0.35261046 -1.6613449 -0.46527418 0.075957808 668 209250 0 0.019076188 -1861711.1 0 -1861711.1 3317652.7 0.036511138 -0.076155315 0.09687274 -1.5527696 0.16074192 0.038029108 669 209250 0 -0.04602334 -1861711.1 0 -1861711.1 3317652.8 0.060135289 0.19760443 -0.39580973 -1.1039897 -0.065847897 -0.14507503 670 209250 0 -0.020768508 -1861711.1 0 -1861711.1 3317652.7 0.074099949 0.19667854 -0.33308401 -0.99280714 0.067309629 -0.011679343 671 209250 0 0.030673872 -1861711.1 0 -1861711.1 3317652.7 0.035513459 0.055250366 0.0012577915 -0.76632967 -0.43891997 0.059628059 672 209250 0 0.030673872 -1861711.1 0 -1861711.1 3317652.7 0.035513459 0.055250366 0.0012577915 -0.76632967 -0.43891997 0.059628059 Loop time of 10.4785 on 4 procs for 20 steps with 209250 atoms 97.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1861711.09815396 -1861711.14895424 -1861711.14895424 Force two-norm initial, final = 1098.5942 4.0222709 Force max component initial, final = 732.54645 3.8652847 Final line search alpha, max atom move = 5.8536663e-10 2.2626087e-09 Iterations, force evaluations = 20 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1524 | 9.2963 | 9.4463 | 4.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16376 | 0.31376 | 0.45685 | 21.5 | 2.99 Output | 0.0086668 | 0.00876 | 0.0089815 | 0.1 | 0.08 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8597 | | | 8.20 Nlocal: 52312.5 ave 52940 max 51705 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 24284.2 ave 24923 max 23626 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: 3.03687e+06 ave 3.07364e+06 max 3.0013e+06 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 12147470 Ave neighs/atom = 58.052425 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:29