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 (257.02636 389.43538 78.302701) with tilt (0 -0.058572926 0) 2 by 2 by 1 MPI processor grid reading atoms ... 494334 atoms reading velocities ... 494334 velocities read_data CPU = 1.445 seconds Changing box ... triclinic box = (0 0 0) to (257.02636 389.43538 78.302701) with tilt (0 -0.058572926 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) Potential info: W potential Atomic number: 74 Potential info: W potential Atomic number: 74 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) Potential info: W potential Atomic number: 74 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 = 83 125 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) = 73.17 | 73.48 | 73.98 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 494334 0 170.8683 -4398459.8 0 -4398459.8 7837721.3 67.315599 86.747885 358.54141 0.35432456 -0.1004165 148.37099 1 494334 0 170.03871 -4398498.8 0 -4398498.8 7837721.3 64.289036 87.045427 358.78165 0.63621162 -0.081082974 132.48153 2 494334 0 162.32374 -4398528.3 0 -4398528.3 7837721.3 66.94596 62.319756 357.7055 0.76573058 -0.29377674 118.38528 3 494334 0 155.17276 -4398544.5 0 -4398544.5 7837721.3 75.425779 39.667505 350.425 0.56788748 -0.28124468 113.65623 4 494334 0 150.38095 -4398554.8 0 -4398554.8 7837721.3 87.677079 23.086614 340.37917 0.32922307 -0.38685929 115.94575 5 494334 0 142.70284 -4398561.5 0 -4398561.5 7837721.3 79.756768 12.674684 335.67706 -0.26807836 -0.52149342 113.98836 6 494334 0 133.93623 -4398567.9 0 -4398567.9 7837721.3 70.486761 2.1931306 329.12878 -0.61789587 -0.58745601 111.1974 7 494334 0 117.18114 -4398576.5 0 -4398576.5 7837721.3 50.18607 -13.257667 314.61502 -1.1821964 -0.47267392 112.74694 8 494334 0 106.55672 -4398580.9 0 -4398580.9 7837721.3 37.892979 -21.285499 303.06267 -1.6809189 -0.75335962 113.40841 9 494334 0 104.54454 -4398590.3 0 -4398590.3 7837721.3 37.314673 -22.54715 298.8661 -2.0284094 -1.2571318 110.34986 10 494334 0 103.7218 -4398598 0 -4398598 7837721.3 39.887529 -25.95429 297.23216 -3.170199 -1.5874199 107.80173 11 494334 0 103.54816 -4398601.7 0 -4398601.7 7837721.3 40.778066 -25.750236 295.61665 -3.9490272 -2.1869372 106.22577 12 494334 0 97.073403 -4398605.5 0 -4398605.5 7837721.3 34.149349 -33.014708 290.08557 -4.8766514 -2.6396526 102.6597 13 494334 0 92.155714 -4398608.3 0 -4398608.3 7837721.3 29.39977 -39.674718 286.74209 -6.2936514 -2.7089213 100.55397 14 494334 0 85.786596 -4398610.6 0 -4398610.6 7837721.3 23.142107 -47.583179 281.80086 -8.2766574 -2.5699193 96.184847 15 494334 0 79.465259 -4398614.4 0 -4398614.4 7837721.3 18.645823 -56.832645 276.5826 -10.807802 -2.412315 90.904108 16 494334 0 75.427532 -4398619.4 0 -4398619.4 7837721.3 19.585878 -62.855026 269.55174 -13.045651 -2.6758762 88.002663 17 494334 0 70.734436 -4398623.2 0 -4398623.2 7837721.3 17.652561 -67.823363 262.37411 -14.443454 -3.3074952 84.738934 18 494334 0 63.637369 -4398626.8 0 -4398626.8 7837721.3 11.692561 -75.54164 254.76118 -14.621459 -3.4610121 81.847146 19 494334 0 57.248209 -4398630.4 0 -4398630.4 7837721.3 6.768075 -82.967752 247.9443 -14.09744 -2.3835262 81.62566 20 494334 0 53.933718 -4398634 0 -4398634 7837721.3 3.6821695 -85.990602 244.10959 -14.125769 -2.0688772 81.96968 21 494334 0 48.93453 -4398637.2 0 -4398637.2 7837721.3 -2.6546204 -88.253844 237.71206 -14.082198 -2.5290791 83.198988 22 494334 0 45.941337 -4398640.2 0 -4398640.2 7837721.3 -6.1527413 -88.313429 232.29018 -14.843437 -3.394474 83.123449 23 494334 0 43.352962 -4398643.7 0 -4398643.7 7837721.3 -6.8463285 -91.502272 228.40749 -14.666491 -3.298712 81.324141 24 494334 0 41.599325 -4398646.6 0 -4398646.6 7837721.3 -6.5400556 -94.449606 225.78764 -14.030301 -3.0742975 79.702845 25 494334 0 41.262734 -4398648.5 0 -4398648.5 7837721.3 -6.2943939 -95.054438 225.13703 -14.09835 -3.0692645 78.850013 26 494334 0 39.227152 -4398650 0 -4398650 7837721.3 -7.8855199 -97.214689 222.78166 -14.358932 -3.6908689 76.647551 27 494334 0 39.28353 -4398651.5 0 -4398651.5 7837721.3 -7.0037894 -97.249562 222.10394 -12.956987 -2.9033858 74.271229 28 494334 0 37.715209 -4398654.3 0 -4398654.3 7837721.3 -7.3771252 -99.601604 220.12436 -13.298198 -2.396741 72.296778 29 494334 0 34.670995 -4398656.7 0 -4398656.7 7837721.3 -11.322063 -101.62751 216.96256 -14.216845 -3.2611687 69.974321 30 494334 0 31.90916 -4398659.9 0 -4398659.9 7837721.3 -14.735028 -103.5408 214.00331 -12.922401 -4.3316617 66.295215 31 494334 0 29.701208 -4398663.5 0 -4398663.5 7837721.3 -16.859812 -105.33724 211.30067 -11.816353 -3.4226053 63.709618 32 494334 0 29.165937 -4398665.3 0 -4398665.3 7837721.3 -17.611323 -105.95198 211.06111 -11.863179 -3.0372333 62.837504 33 494334 0 29.545679 -4398666.3 0 -4398666.3 7837721.3 -16.639906 -105.83434 211.11128 -11.02917 -3.5063465 62.41878 34 494334 0 28.963386 -4398667.4 0 -4398667.4 7837721.3 -17.116506 -106.10781 210.11448 -10.045358 -4.4464325 61.547973 35 494334 0 25.328816 -4398669 0 -4398669 7837721.3 -20.690282 -110.05742 206.73415 -10.781391 -5.0859838 60.041775 36 494334 0 23.966653 -4398669.9 0 -4398669.9 7837721.3 -21.763597 -111.31989 204.98345 -9.4523677 -4.38997 59.558952 37 494334 0 22.678304 -4398672.2 0 -4398672.2 7837721.3 -21.556756 -113.81966 203.41132 -8.3633143 -4.6030423 58.158279 38 494334 0 21.524576 -4398673.5 0 -4398673.5 7837721.3 -22.297422 -115.6631 202.53425 -8.182714 -4.440669 56.319984 39 494334 0 20.683 -4398674.3 0 -4398674.3 7837721.3 -22.741863 -117.09379 201.88465 -8.0835858 -4.0134665 54.634207 40 494334 0 20.178227 -4398674.9 0 -4398674.9 7837721.3 -22.818372 -118.02474 201.37779 -7.7088225 -3.7747677 53.930469 41 494334 0 18.742167 -4398675.4 0 -4398675.4 7837721.3 -24.350042 -119.75399 200.33054 -7.9926364 -3.2544359 52.73237 42 494334 0 15.335964 -4398676.9 0 -4398676.9 7837721.3 -26.29792 -125.2105 197.51631 -9.2949001 -3.028337 47.060469 43 494334 0 13.038511 -4398677.6 0 -4398677.6 7837721.3 -27.735893 -128.70334 195.55477 -9.0592932 -2.1759013 42.997149 44 494334 0 11.062568 -4398680.5 0 -4398680.5 7837721.3 -28.956078 -131.76293 193.90671 -7.6787951 -1.8135942 39.756723 45 494334 0 9.6341382 -4398683.3 0 -4398683.3 7837721.3 -30.566983 -132.99197 192.46136 -8.547617 -3.0201318 36.090061 46 494334 0 8.292771 -4398685.5 0 -4398685.5 7837721.3 -31.184819 -134.97756 191.04069 -7.5804251 -2.7643365 34.282486 47 494334 0 7.3794862 -4398686.7 0 -4398686.7 7837721.3 -32.168934 -135.92523 190.23263 -7.1505232 -2.1940224 34.153866 48 494334 0 7.1706936 -4398687.7 0 -4398687.7 7837721.3 -32.086102 -136.2438 189.84198 -6.3742224 -1.680315 34.234603 49 494334 0 7.5583043 -4398688.6 0 -4398688.6 7837721.3 -31.311435 -136.16752 190.15386 -6.2702426 -1.8268585 34.392919 50 494334 0 7.0076433 -4398689.9 0 -4398689.9 7837721.3 -31.671948 -136.75058 189.44546 -6.8249745 -2.7495925 33.845407 51 494334 0 6.0729407 -4398691.1 0 -4398691.1 7837721.3 -32.32385 -138.32449 188.86717 -6.895456 -3.3018193 32.075541 52 494334 0 4.3626445 -4398692.1 0 -4398692.1 7837721.3 -33.361412 -141.39731 187.84666 -7.2685269 -3.7157025 29.426152 53 494334 0 3.4234701 -4398692.8 0 -4398692.8 7837721.3 -34.197452 -142.96883 187.43669 -7.8224394 -4.105872 26.284099 54 494334 0 1.8649322 -4398694.1 0 -4398694.1 7837721.3 -35.626352 -145.12645 186.3476 -8.014285 -4.3080209 24.230324 55 494334 0 0.77384782 -4398694.8 0 -4398694.8 7837721.3 -36.3765 -146.68096 185.379 -8.3326517 -4.3069323 23.627653 56 494334 0 -0.072913357 -4398695.3 0 -4398695.3 7837721.3 -37.097502 -147.77196 184.65072 -8.292193 -4.3504797 22.748985 57 494334 0 -1.0334167 -4398695.7 0 -4398695.7 7837721.3 -37.944045 -149.15257 183.99637 -8.9953529 -4.8745513 21.885604 58 494334 0 -2.4245495 -4398696.4 0 -4398696.4 7837721.3 -38.40631 -151.49498 182.62764 -9.4891732 -5.4620225 19.790289 59 494334 0 -3.7786803 -4398697 0 -4398697 7837721.3 -39.424452 -153.28199 181.3704 -8.2924133 -4.4287485 17.726621 60 494334 0 -6.3235591 -4398698.5 0 -4398698.5 7837721.3 -41.83866 -156.5013 179.36928 -8.1316512 -3.8356803 15.263609 61 494334 0 -8.065867 -4398700 0 -4398700 7837721.3 -43.219581 -158.57659 177.59857 -8.4940374 -3.9043278 13.276331 62 494334 0 -9.8378325 -4398701 0 -4398701 7837721.3 -45.074635 -160.62407 176.18521 -9.197315 -5.0708133 11.658198 63 494334 0 -10.529527 -4398701.9 0 -4398701.9 7837721.3 -45.931218 -160.99255 175.33519 -9.1865846 -5.309729 10.017725 64 494334 0 -10.830512 -4398703 0 -4398703 7837721.3 -46.352655 -161.27459 175.13571 -8.4846066 -4.5458549 8.89474 65 494334 0 -12.173428 -4398704.7 0 -4398704.7 7837721.3 -47.479837 -163.00714 173.96669 -8.1805009 -4.4418259 7.1526019 66 494334 0 -12.335176 -4398706.3 0 -4398706.3 7837721.3 -47.81437 -163.15465 173.9635 -7.4387175 -3.9387305 5.2425808 67 494334 0 -13.153729 -4398708.4 0 -4398708.4 7837721.3 -48.28576 -164.46158 173.28616 -9.1315302 -4.3434598 2.8141978 68 494334 0 -13.601863 -4398710.4 0 -4398710.4 7837721.3 -49.187228 -164.52714 172.90878 -9.4972692 -5.3064739 0.59189115 69 494334 0 -13.618045 -4398712.3 0 -4398712.3 7837721.3 -49.689669 -163.94155 172.77709 -9.0327873 -5.2692407 -0.53501108 70 494334 0 -13.513261 -4398713.2 0 -4398713.2 7837721.3 -49.554018 -163.50061 172.51485 -9.0711665 -4.8543629 -0.51684506 71 494334 0 -13.47374 -4398713.5 0 -4398713.5 7837721.3 -49.733142 -163.10391 172.41583 -8.8642862 -5.0524922 -0.60935343 72 494334 0 -13.258343 -4398713.8 0 -4398713.8 7837721.3 -49.353617 -162.82362 172.40221 -8.7787544 -4.7591774 -1.1037341 73 494334 0 -13.577553 -4398714.1 0 -4398714.1 7837721.3 -49.602285 -163.28945 172.15907 -8.3164881 -4.1932778 -2.1846001 74 494334 0 -14.258275 -4398714.4 0 -4398714.4 7837721.3 -50.362212 -164.12472 171.71211 -8.0583074 -4.0422395 -2.7866446 75 494334 0 -15.774536 -4398715 0 -4398715 7837721.3 -51.578231 -166.4946 170.74922 -8.0976473 -3.7545777 -4.1578668 76 494334 0 -17.171481 -4398715.3 0 -4398715.3 7837721.3 -52.474733 -168.91555 169.87584 -8.0649514 -3.4590018 -5.7779833 77 494334 0 -19.065741 -4398715.6 0 -4398715.6 7837721.3 -54.105734 -171.92049 168.829 -8.4476306 -3.631454 -8.1537173 78 494334 0 -20.312396 -4398716.3 0 -4398716.3 7837721.3 -55.350154 -173.47784 167.8908 -8.471458 -3.8381721 -9.202705 79 494334 0 -20.868604 -4398717 0 -4398717 7837721.3 -55.561641 -174.21663 167.17246 -7.8678073 -3.7633657 -9.6111423 80 494334 0 -20.739554 -4398717.5 0 -4398717.5 7837721.3 -55.636784 -173.5842 167.00232 -7.9527346 -3.6001375 -9.9182388 81 494334 0 -20.920796 -4398717.7 0 -4398717.7 7837721.3 -56.05411 -173.54264 166.83436 -7.857151 -3.7342551 -10.267963 82 494334 0 -21.491616 -4398718 0 -4398718 7837721.3 -56.518758 -174.43394 166.47785 -7.5886778 -3.8073744 -10.674307 83 494334 0 -22.315666 -4398718.3 0 -4398718.3 7837721.3 -57.153756 -175.79594 166.00269 -7.4619181 -2.9972502 -11.632765 84 494334 0 -23.070175 -4398718.6 0 -4398718.6 7837721.3 -57.936217 -177.00758 165.73327 -7.1942043 -2.1750034 -12.689477 85 494334 0 -23.790681 -4398718.9 0 -4398718.9 7837721.3 -58.459347 -178.0174 165.1047 -6.5168301 -2.1356729 -13.328792 86 494334 0 -24.167745 -4398719.6 0 -4398719.6 7837721.3 -58.809903 -178.32801 164.63468 -6.122734 -1.7921108 -14.018013 87 494334 0 -24.476725 -4398720 0 -4398720 7837721.3 -59.25212 -178.58383 164.40577 -6.3256842 -0.97976974 -14.915595 88 494334 0 -25.138342 -4398720.7 0 -4398720.7 7837721.3 -60.107043 -179.20354 163.89555 -6.6406431 -1.5281827 -17.018202 89 494334 0 -26.642423 -4398721.8 0 -4398721.8 7837721.3 -61.45609 -181.19513 162.72395 -6.5208387 -2.8532615 -18.565356 90 494334 0 -27.390943 -4398722.6 0 -4398722.6 7837721.3 -61.941884 -182.52582 162.29488 -6.8539068 -2.6531352 -19.169173 91 494334 0 -27.983848 -4398723 0 -4398723 7837721.3 -62.545921 -183.33584 161.93022 -7.1438169 -2.8174161 -20.11527 92 494334 0 -28.981072 -4398723.5 0 -4398723.5 7837721.3 -63.802974 -184.34978 161.20954 -6.7820408 -3.1324651 -21.243923 93 494334 0 -29.034922 -4398724 0 -4398724 7837721.3 -63.701255 -184.54518 161.14167 -6.6711982 -2.5557278 -21.93739 94 494334 0 -29.454174 -4398724.6 0 -4398724.6 7837721.3 -63.894082 -185.28595 160.8175 -6.8383641 -2.0015218 -22.478852 95 494334 0 -30.133952 -4398724.9 0 -4398724.9 7837721.3 -64.580493 -186.13864 160.31728 -6.1344239 -2.0612867 -23.01813 96 494334 0 -30.330761 -4398725.4 0 -4398725.4 7837721.3 -65.001001 -186.12274 160.13146 -5.7844745 -1.3687399 -23.897025 97 494334 0 -31.024241 -4398726 0 -4398726 7837721.3 -65.730955 -186.98953 159.64776 -5.8492743 -0.91268917 -25.37213 98 494334 0 -31.467825 -4398726.6 0 -4398726.6 7837721.3 -66.327067 -187.40262 159.32621 -6.385593 -1.2644516 -27.005741 99 494334 0 -32.74283 -4398728.2 0 -4398728.2 7837721.3 -67.085553 -189.24014 158.0972 -5.5954243 -1.5942448 -29.666632 100 494334 0 -33.770901 -4398729.9 0 -4398729.9 7837721.3 -68.768366 -190.1837 157.63937 -4.4700454 -1.1421258 -32.04766 101 494334 0 -34.911465 -4398731.5 0 -4398731.5 7837721.3 -69.769028 -191.78117 156.8158 -5.2279049 -0.053656359 -33.609368 102 494334 0 -35.159711 -4398732.3 0 -4398732.3 7837721.3 -70.71481 -191.5147 156.75038 -5.7979538 0.53446255 -35.203151 103 494334 0 -35.906992 -4398733.5 0 -4398733.5 7837721.3 -71.40686 -192.22931 155.91519 -4.9542743 -0.11880413 -35.724976 104 494334 0 -35.967233 -4398733.9 0 -4398733.9 7837721.3 -71.602264 -192.12289 155.82346 -4.8999594 -0.47311488 -35.56823 105 494334 0 -35.590928 -4398734.1 0 -4398734.1 7837721.3 -71.262066 -191.50218 155.99146 -5.1196153 -0.71128931 -35.467117 106 494334 0 -35.59149 -4398734.2 0 -4398734.2 7837721.3 -71.329946 -191.449 156.00448 -5.33256 -0.90743558 -35.394674 107 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-2.6592605 -4398801.6 0 -4398801.6 7837721.3 -110.15871 -68.529363 170.71029 -13.021954 -8.740185 -53.552641 704 494334 0 -2.6577871 -4398801.6 0 -4398801.6 7837721.3 -110.15725 -68.527452 170.71134 -13.022036 -8.7405001 -53.553038 705 494334 0 -2.6577871 -4398801.6 0 -4398801.6 7837721.3 -110.15725 -68.527452 170.71134 -13.022036 -8.7405001 -53.553038 Loop time of 473.654 on 4 procs for 705 steps with 494334 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 = -4398459.84760268 -4398801.58326914 -4398801.58326914 Force two-norm initial, final = 47.302065 0.0052534261 Force max component initial, final = 1.7511231 0.00062534372 Final line search alpha, max atom move = 0.00024414062 1.5267181e-07 Iterations, force evaluations = 705 3399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.53 | 455.23 | 463.31 | 29.8 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.7728 | 12.883 | 20.571 | 176.7 | 2.72 Output | 0.72582 | 0.73005 | 0.74026 | 0.7 | 0.15 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.806 | | | 1.01 Nlocal: 123584 ave 125160 max 122016 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 42899.8 ave 44581 max 41206 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: 7.1731e+06 ave 7.26517e+06 max 7.08158e+06 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 28692408 Ave neighs/atom = 58.042554 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 = 83 125 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 : 705 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 73.68 | 73.99 | 74.1 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 705 494334 0 -2.6577871 -4398801.6 0 -4398801.6 7837721.3 -110.15725 -68.527452 170.71134 -13.022036 -8.7405001 -53.553038 706 494334 0 1.1929489 -4398801.6 0 -4398801.6 7837716.9 -75.117619 -50.946537 129.643 -12.440804 17.462938 18.959626 707 494334 0 2.8140971 -4398801.6 0 -4398801.6 7837718 -45.977812 -34.325045 88.745148 -11.405575 -31.604359 10.013907 708 494334 0 3.0454356 -4398801.6 0 -4398801.6 7837722.2 -19.374874 -18.677417 47.188598 -10.581664 8.9899848 -5.1283439 709 494334 0 1.4461462 -4398801.6 0 -4398801.6 7837728 -8.761406 -11.883854 24.983699 -9.7506404 -6.8467549 -2.0343642 710 494334 0 0.36359025 -4398801.6 0 -4398801.6 7837731.5 -4.3030063 -8.2720551 13.665832 -9.1833281 4.2691936 1.0097663 711 494334 0 -0.52593919 -4398801.6 0 -4398801.6 7837734.5 -0.25598998 -3.8890253 2.5671977 -8.2375157 -1.8874499 1.6987648 712 494334 0 -0.45045416 -4398801.6 0 -4398801.6 7837734.6 0.75219872 -2.1481399 0.044578666 -7.7549388 0.71527105 0.29349034 713 494334 0 0.059865657 -4398801.6 0 -4398801.6 7837733.4 1.2069639 -0.16062755 -0.86673934 -6.8695093 -1.3541143 -1.0089577 714 494334 0 0.73115641 -4398801.6 0 -4398801.6 7837731.8 1.4633607 2.784939 -2.0548304 -5.1222095 0.72117537 -1.2464615 715 494334 0 0.37219957 -4398801.6 0 -4398801.6 7837732.6 0.546191 3.3849518 -2.8145441 -3.3599205 -1.164557 1.2000395 716 494334 0 -0.20361536 -4398801.6 0 -4398801.6 7837733.8 -0.63071203 3.024636 -3.0047701 -1.6103303 0.32722985 1.9423812 717 494334 0 -0.28912623 -4398801.6 0 -4398801.6 7837734 -0.93418281 2.1500484 -2.0832443 -0.73100649 -0.11852612 -0.66183587 718 494334 0 0.068853246 -4398801.6 0 -4398801.6 7837733.2 -0.24945968 1.054757 -0.59873759 -0.29397884 0.35379018 -0.12483354 719 494334 0 0.044180669 -4398801.6 0 -4398801.6 7837733.2 -0.18936138 0.79021202 -0.46830864 -0.26435574 -0.47450794 0.023859182 720 494334 0 0.044180669 -4398801.6 0 -4398801.6 7837733.2 -0.18936138 0.79021202 -0.46830864 -0.26435574 -0.47450794 0.023859182 Loop time of 17.0445 on 4 procs for 15 steps with 494334 atoms 97.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4398801.58326913 -4398801.61946873 -4398801.61946873 Force two-norm initial, final = 1373.5533 12.457621 Force max component initial, final = 859.93278 11.544105 Final line search alpha, max atom move = 1.8964978e-10 2.1893368e-09 Iterations, force evaluations = 15 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.878 | 14.946 | 15.013 | 1.2 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16123 | 0.23168 | 0.29985 | 10.2 | 1.36 Output | 0.013739 | 0.013822 | 0.014009 | 0.1 | 0.08 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.853 | | | 10.87 Nlocal: 123584 ave 124062 max 123102 min Histogram: 1 0 0 1 0 0 1 0 0 1 Nghost: 42890.8 ave 43499 max 42287 min Histogram: 1 0 0 0 1 1 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 7.17124e+06 ave 7.19957e+06 max 7.14265e+06 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 28684968 Ave neighs/atom = 58.027504 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:08:12