LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (259.26308 387.01745 77.612535) with tilt (0 -0.4156507 0) 2 by 2 by 1 MPI processor grid reading atoms ... 517104 atoms reading velocities ... 517104 velocities read_data CPU = 1.877 seconds Changing box ... triclinic box = (0 0 0) to (259.26308 387.01745 77.612535) with tilt (0 -0.4156507 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_601539325066_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 64 95 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 119.8 | 120.2 | 120.9 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 517104 0 329.63476 -2983502.1 0 -2983502.1 7787590.2 388.91383 272.6044 327.38607 76.999091 1.3724166 -0.35734274 1 517104 0 337.13724 -2983507 0 -2983507 7787590.2 395.72785 278.9037 336.78017 77.908664 0.96030933 -0.18307798 2 517104 0 339.17585 -2983509 0 -2983509 7787590.2 397.57594 280.51266 339.43894 78.285781 0.65774212 -0.055335569 3 517104 0 341.47075 -2983510.7 0 -2983510.7 7787590.2 400.11076 282.61224 341.68925 79.306004 0.35483342 0.089286348 4 517104 0 344.65267 -2983512.3 0 -2983512.3 7787590.2 403.14641 285.3002 345.51141 80.12401 -0.21941847 0.37305689 5 517104 0 345.22042 -2983513.2 0 -2983513.2 7787590.2 404.0596 286.10128 345.50036 81.077856 -0.83918292 0.74573811 6 517104 0 346.50157 -2983514.3 0 -2983514.3 7787590.2 405.49461 287.46774 346.54236 82.935268 -1.9301862 1.4017858 7 517104 0 346.87194 -2983514.7 0 -2983514.7 7787590.2 406.05377 288.11329 346.44875 83.879108 -2.4436905 1.7303156 8 517104 0 345.7452 -2983515.2 0 -2983515.2 7787590.2 404.76401 287.27247 345.19913 84.12704 -2.5112891 1.7818183 9 517104 0 344.62592 -2983515.6 0 -2983515.6 7787590.2 402.805 286.27826 344.7945 84.360073 -2.5329063 1.8117282 10 517104 0 343.1888 -2983515.8 0 -2983515.8 7787590.2 400.88833 285.36149 343.3166 84.850507 -2.5657707 1.8898308 11 517104 0 342.406 -2983516.1 0 -2983516.1 7787590.2 400.17395 284.76285 342.2812 85.023223 -2.5770424 1.9346382 12 517104 0 341.68986 -2983516.5 0 -2983516.5 7787590.2 399.40249 284.07011 341.597 85.201754 -2.5101068 2.0174685 13 517104 0 341.65115 -2983516.7 0 -2983516.7 7787590.2 399.44632 284.08937 341.41776 85.452987 -2.4278807 2.077971 14 517104 0 343.0927 -2983517.1 0 -2983517.1 7787590.2 400.85134 285.59043 342.83635 86.267874 -2.0485616 2.514325 15 517104 0 344.61195 -2983517.6 0 -2983517.6 7787590.2 402.89846 287.39886 343.53854 87.674482 -1.5142342 3.2032901 16 517104 0 343.11148 -2983518.2 0 -2983518.2 7787590.2 401.96414 285.92568 341.44462 88.568134 -1.0297892 3.5991288 17 517104 0 341.89301 -2983518.8 0 -2983518.8 7787590.2 400.83279 284.3559 340.49033 89.25482 -0.48169318 4.0463823 18 517104 0 339.83078 -2983519.3 0 -2983519.3 7787590.2 400.04889 281.93336 337.5101 91.318291 0.60826588 4.9090788 19 517104 0 338.89198 -2983519.6 0 -2983519.6 7787590.2 400.08192 280.86122 335.73279 92.580983 1.0547815 5.231105 20 517104 0 338.84077 -2983520 0 -2983520 7787590.2 400.50218 280.50182 335.51832 93.56021 1.402907 5.3849405 21 517104 0 339.49856 -2983520.3 0 -2983520.3 7787590.2 401.80949 280.92094 335.76525 94.653366 1.6426363 5.361366 22 517104 0 340.47446 -2983520.5 0 -2983520.5 7787590.2 403.49926 281.64569 336.27844 95.84202 1.8333013 5.3232987 23 517104 0 340.2657 -2983520.8 0 -2983520.8 7787590.2 403.4162 281.36533 336.01559 96.046639 1.8560906 5.3014931 24 517104 0 340.02758 -2983520.9 0 -2983520.9 7787590.2 403.35709 281.10081 335.62483 96.195417 1.8789576 5.2695009 25 517104 0 340.03623 -2983521 0 -2983521 7787590.2 403.56088 280.9403 335.60751 96.443587 1.9294991 5.2098464 26 517104 0 339.9187 -2983521.1 0 -2983521.1 7787590.2 404.18446 280.61291 334.95872 97.194948 2.0437121 5.0944697 27 517104 0 340.09267 -2983521.2 0 -2983521.2 7787590.2 405.45785 280.34324 334.47692 98.449241 2.2092639 4.908601 28 517104 0 340.14287 -2983521.3 0 -2983521.3 7787590.2 405.70087 280.20303 334.52472 98.746344 2.2487701 4.8560174 29 517104 0 340.03194 -2983521.5 0 -2983521.5 7787590.2 405.74171 279.89955 334.45455 98.974205 2.3131525 4.849151 30 517104 0 340.01735 -2983521.6 0 -2983521.6 7787590.2 405.89717 279.80143 334.35344 99.141491 2.3512175 4.8469847 31 517104 0 340.40862 -2983521.7 0 -2983521.7 7787590.2 406.81534 279.79915 334.61136 99.747393 2.4779453 4.8092425 32 517104 0 340.74478 -2983521.8 0 -2983521.8 7787590.2 407.87625 279.70804 334.65003 100.58207 2.6021103 4.7535305 33 517104 0 340.48826 -2983521.9 0 -2983521.9 7787590.2 408.24228 279.22057 334.00194 101.26411 2.6845959 4.6944213 34 517104 0 340.43139 -2983522.1 0 -2983522.1 7787590.2 408.99791 278.67422 333.62204 102.29481 2.8156752 4.5789854 35 517104 0 340.49933 -2983522.2 0 -2983522.2 7787590.2 409.71901 278.42587 333.3531 103.10552 2.903896 4.506154 36 517104 0 340.57204 -2983522.3 0 -2983522.3 7787590.2 410.30495 278.25995 333.15122 103.72703 2.9728792 4.4649711 37 517104 0 341.33108 -2983522.5 0 -2983522.5 7787590.2 412.43804 278.20436 333.35084 105.56683 3.1259858 4.3457096 38 517104 0 341.72437 -2983522.6 0 -2983522.6 7787590.2 413.50743 278.14841 333.51727 106.55108 3.1859471 4.2692512 39 517104 0 341.4741 -2983522.8 0 -2983522.8 7787590.2 413.37036 277.92597 333.12598 106.60403 3.2293103 4.2439794 40 517104 0 341.44467 -2983522.8 0 -2983522.8 7787590.2 413.37286 277.87195 333.08919 106.62459 3.2374334 4.2331901 41 517104 0 341.46133 -2983522.8 0 -2983522.8 7787590.2 413.4443 277.84784 333.09185 106.69551 3.2463561 4.2204961 42 517104 0 341.5497 -2983522.9 0 -2983522.9 7787590.2 413.83429 277.75916 333.05565 107.09274 3.3048495 4.1840061 43 517104 0 341.67214 -2983522.9 0 -2983522.9 7787590.2 414.4357 277.59082 332.9899 107.7097 3.3759622 4.1235531 44 517104 0 341.55921 -2983523 0 -2983523 7787590.2 414.52174 277.3753 332.78057 107.94988 3.396243 4.0995268 45 517104 0 341.48859 -2983523 0 -2983523 7787590.2 414.63512 277.24367 332.58696 108.16735 3.4045954 4.0994155 46 517104 0 341.60091 -2983523 0 -2983523 7787590.2 414.76718 277.30999 332.72558 108.21062 3.40952 4.0986969 47 517104 0 341.95952 -2983523.1 0 -2983523.1 7787590.2 415.34729 277.53448 332.99677 108.52097 3.4071547 4.1018855 48 517104 0 342.65463 -2983523.1 0 -2983523.1 7787590.2 416.60725 277.89474 333.46191 109.4244 3.4091579 4.093876 49 517104 0 343.0082 -2983523.2 0 -2983523.2 7787590.2 417.86215 277.83044 333.33201 110.8693 3.442145 4.0363767 50 517104 0 343.15132 -2983523.4 0 -2983523.4 7787590.2 419.25141 277.42188 332.78067 112.69903 3.5222436 3.9130792 51 517104 0 343.59569 -2983523.7 0 -2983523.7 7787590.2 421.27044 276.97024 332.54639 115.14686 3.7187049 3.7210768 52 517104 0 343.68077 -2983523.8 0 -2983523.8 7787590.2 421.55188 276.88891 332.60151 115.43494 3.769713 3.6771789 53 517104 0 343.69755 -2983523.8 0 -2983523.8 7787590.2 421.64815 276.81833 332.62619 115.51448 3.7967249 3.6517937 54 517104 0 343.60684 -2983523.9 0 -2983523.9 7787590.2 421.61732 276.66078 332.54242 115.54438 3.8310894 3.6323272 55 517104 0 343.51815 -2983523.9 0 -2983523.9 7787590.2 421.61849 276.50769 332.42827 115.59119 3.8605655 3.6142039 56 517104 0 343.53112 -2983523.9 0 -2983523.9 7787590.2 421.65336 276.49039 332.4496 115.61175 3.8722197 3.6082791 57 517104 0 343.53611 -2983523.9 0 -2983523.9 7787590.2 421.7224 276.46355 332.42238 115.67777 3.8823357 3.6064351 58 517104 0 343.56174 -2983523.9 0 -2983523.9 7787590.2 422.04035 276.34147 332.3034 116.00014 3.9372688 3.5947756 59 517104 0 343.69268 -2983524 0 -2983524 7787590.2 422.89475 276.11876 332.06453 116.82123 4.0531397 3.5646563 60 517104 0 343.93904 -2983524 0 -2983524 7787590.2 423.96276 275.94718 331.90718 117.77733 4.1876138 3.509493 61 517104 0 344.49268 -2983524.2 0 -2983524.2 7787590.2 425.68028 275.89395 331.90381 119.21176 4.3117969 3.3775486 62 517104 0 344.98143 -2983524.2 0 -2983524.2 7787590.2 426.81196 275.96763 332.16471 120.09771 4.3841036 3.2746741 63 517104 0 345.02022 -2983524.3 0 -2983524.3 7787590.2 426.96879 275.9015 332.19036 120.41585 4.3853497 3.2236486 64 517104 0 345.04868 -2983524.4 0 -2983524.4 7787590.2 427.1282 275.85029 332.16756 120.82176 4.3612392 3.1586137 65 517104 0 344.94334 -2983524.4 0 -2983524.4 7787590.2 427.00844 275.75363 332.06794 120.85637 4.338298 3.1535015 66 517104 0 344.84763 -2983524.5 0 -2983524.5 7787590.2 426.8983 275.67684 331.96775 120.8979 4.3311311 3.1520703 67 517104 0 344.84141 -2983524.5 0 -2983524.5 7787590.2 426.87127 275.67666 331.97632 120.90277 4.3262756 3.1516241 68 517104 0 344.83457 -2983524.5 0 -2983524.5 7787590.2 426.81488 275.67548 332.01335 120.92668 4.3122477 3.1464179 69 517104 0 344.7615 -2983524.5 0 -2983524.5 7787590.2 426.6683 275.63625 331.97995 121.00209 4.2834037 3.1447539 70 517104 0 344.70545 -2983524.5 0 -2983524.5 7787590.2 426.57403 275.59295 331.94938 121.04885 4.2705623 3.1397261 71 517104 0 344.63235 -2983524.5 0 -2983524.5 7787590.2 426.48142 275.53579 331.87984 121.10815 4.2581473 3.1398933 72 517104 0 344.55606 -2983524.5 0 -2983524.5 7787590.2 426.36924 275.4746 331.82433 121.19312 4.2382617 3.1391255 73 517104 0 344.54083 -2983524.5 0 -2983524.5 7787590.2 426.33466 275.45892 331.8289 121.22663 4.2318372 3.1406201 74 517104 0 344.57407 -2983524.5 0 -2983524.5 7787590.2 426.37034 275.48611 331.86576 121.20795 4.2358211 3.1426089 75 517104 0 344.58781 -2983524.5 0 -2983524.5 7787590.2 426.38384 275.49228 331.8873 121.19339 4.2398241 3.144349 76 517104 0 344.59641 -2983524.5 0 -2983524.5 7787590.2 426.42109 275.49397 331.87418 121.18342 4.2494765 3.1496298 77 517104 0 344.6269 -2983524.6 0 -2983524.6 7787590.2 426.49333 275.49085 331.89654 121.15527 4.2678754 3.160684 78 517104 0 344.66457 -2983524.6 0 -2983524.6 7787590.2 426.64929 275.4754 331.86902 121.12054 4.2968943 3.1821824 79 517104 0 344.67697 -2983524.6 0 -2983524.6 7787590.2 426.77065 275.45336 331.80692 121.1337 4.3165249 3.1875489 80 517104 0 344.71597 -2983524.6 0 -2983524.6 7787590.2 426.93254 275.4375 331.77787 121.15071 4.3428322 3.1876783 81 517104 0 344.73018 -2983524.6 0 -2983524.6 7787590.2 426.95367 275.43852 331.79835 121.15535 4.3467529 3.1835305 82 517104 0 344.73076 -2983524.6 0 -2983524.6 7787590.2 426.8848 275.44586 331.86164 121.19268 4.3351205 3.1545827 83 517104 0 344.67914 -2983524.6 0 -2983524.6 7787590.2 426.80839 275.40982 331.81921 121.24131 4.3253729 3.1278017 84 517104 0 344.60266 -2983524.6 0 -2983524.6 7787590.2 426.72979 275.34002 331.73817 121.31218 4.3156121 3.1148806 85 517104 0 344.55714 -2983524.6 0 -2983524.6 7787590.2 426.6836 275.3006 331.68721 121.36934 4.3071476 3.103999 86 517104 0 344.54588 -2983524.6 0 -2983524.6 7787590.2 426.65249 275.29493 331.69023 121.43435 4.3011672 3.0851044 87 517104 0 344.54559 -2983524.6 0 -2983524.6 7787590.2 426.64838 275.29366 331.69474 121.43975 4.3010827 3.0844861 88 517104 0 344.54836 -2983524.6 0 -2983524.6 7787590.2 426.65452 275.29026 331.70031 121.42297 4.305536 3.089328 89 517104 0 344.55706 -2983524.7 0 -2983524.7 7787590.2 426.6752 275.28412 331.71186 121.40937 4.3141522 3.0943303 90 517104 0 344.58021 -2983524.7 0 -2983524.7 7787590.2 426.7648 275.27097 331.70485 121.3931 4.3356986 3.1140022 91 517104 0 344.57397 -2983524.7 0 -2983524.7 7787590.2 426.8194 275.24438 331.65813 121.405 4.3467799 3.1253541 92 517104 0 344.57408 -2983524.7 0 -2983524.7 7787590.2 426.86463 275.22238 331.63521 121.43233 4.3568246 3.1278111 93 517104 0 344.57227 -2983524.7 0 -2983524.7 7787590.2 426.88811 275.21241 331.6163 121.46692 4.3609099 3.1245108 94 517104 0 344.55447 -2983524.7 0 -2983524.7 7787590.2 426.89531 275.19094 331.57717 121.523 4.3570883 3.1081558 95 517104 0 344.51742 -2983524.7 0 -2983524.7 7787590.2 426.90986 275.12985 331.51254 121.69736 4.3373432 3.0457804 96 517104 0 344.50367 -2983524.7 0 -2983524.7 7787590.2 426.90269 275.10203 331.5063 121.74647 4.336332 3.014082 97 517104 0 344.49394 -2983524.8 0 -2983524.8 7787590.2 426.91001 275.08639 331.48542 121.80122 4.3328622 2.9837942 98 517104 0 344.48307 -2983524.8 0 -2983524.8 7787590.2 426.91124 275.06988 331.46809 121.82205 4.3332031 2.9750715 99 517104 0 344.48737 -2983524.8 0 -2983524.8 7787590.2 426.91791 275.06567 331.47852 121.819 4.3349877 2.9814393 100 517104 0 344.47973 -2983524.8 0 -2983524.8 7787590.2 426.93532 275.04652 331.45734 121.79347 4.3499966 2.999244 101 517104 0 344.46262 -2983524.8 0 -2983524.8 7787590.2 426.938 275.02046 331.4294 121.78182 4.3614908 3.0178311 102 517104 0 344.45514 -2983524.8 0 -2983524.8 7787590.2 426.93217 275.01041 331.42284 121.77914 4.362409 3.021334 103 517104 0 344.44313 -2983524.8 0 -2983524.8 7787590.2 426.94716 274.98739 331.39485 121.78759 4.3703045 3.0264765 104 517104 0 344.43286 -2983524.8 0 -2983524.8 7787590.2 426.99592 274.95152 331.35116 121.81876 4.3789896 3.0373099 105 517104 0 344.44633 -2983524.8 0 -2983524.8 7787590.2 427.19175 274.90381 331.24343 121.9275 4.4201689 3.0535033 106 517104 0 344.4586 -2983524.9 0 -2983524.9 7787590.2 427.28754 274.88462 331.20365 121.97962 4.4346782 3.0552319 107 517104 0 344.48051 -2983524.9 0 -2983524.9 7787590.2 427.37046 274.8588 331.21229 122.03244 4.4330582 3.0393219 108 517104 0 344.4052 -2983524.9 0 -2983524.9 7787590.2 427.35281 274.74544 331.11736 122.08672 4.4415041 2.9931104 109 517104 0 344.28069 -2983525 0 -2983525 7787590.2 427.37968 274.57652 330.88588 122.27196 4.45118 2.8880003 110 517104 0 344.23782 -2983525 0 -2983525 7787590.2 427.44594 274.46893 330.79859 122.46327 4.4508297 2.8050441 111 517104 0 344.2477 -2983525.1 0 -2983525.1 7787590.2 427.45142 274.44509 330.8466 122.49835 4.4531841 2.8023906 112 517104 0 344.21589 -2983525.1 0 -2983525.1 7787590.2 427.44881 274.41121 330.78765 122.53788 4.4589242 2.8051341 113 517104 0 344.17956 -2983525.1 0 -2983525.1 7787590.2 427.43141 274.38074 330.72652 122.55115 4.4651067 2.8080861 114 517104 0 344.17607 -2983525.1 0 -2983525.1 7787590.2 427.42959 274.37584 330.72279 122.55227 4.4660376 2.8095815 115 517104 0 344.18142 -2983525.1 0 -2983525.1 7787590.2 427.43693 274.37905 330.72828 122.5515 4.4690301 2.8168903 116 517104 0 344.16442 -2983525.1 0 -2983525.1 7787590.2 427.4326 274.36371 330.69695 122.55254 4.4741893 2.8229175 117 517104 0 344.15838 -2983525.1 0 -2983525.1 7787590.2 427.43564 274.35697 330.68252 122.55226 4.4814125 2.8352975 118 517104 0 344.16368 -2983525.1 0 -2983525.1 7787590.2 427.44893 274.35501 330.6871 122.54129 4.4898532 2.8465183 119 517104 0 344.17849 -2983525.1 0 -2983525.1 7787590.2 427.4932 274.35987 330.68241 122.52874 4.5147984 2.8686885 120 517104 0 344.15371 -2983525.1 0 -2983525.1 7787590.2 427.49899 274.33843 330.6237 122.52449 4.5324031 2.8816346 121 517104 0 344.08387 -2983525.1 0 -2983525.1 7787590.2 427.47807 274.26572 330.5078 122.53298 4.5404219 2.8746538 122 517104 0 344.02883 -2983525.1 0 -2983525.1 7787590.2 427.47294 274.21021 330.40333 122.55282 4.5487451 2.8588516 123 517104 0 344.02809 -2983525.2 0 -2983525.2 7787590.2 427.48939 274.18717 330.40771 122.5763 4.5548317 2.8378338 124 517104 0 344.03661 -2983525.2 0 -2983525.2 7787590.2 427.50365 274.18253 330.42366 122.59036 4.5538502 2.8221437 125 517104 0 343.99472 -2983525.2 0 -2983525.2 7787590.2 427.47073 274.13024 330.38319 122.62254 4.5426647 2.7826559 126 517104 0 343.93763 -2983525.2 0 -2983525.2 7787590.2 427.44025 274.07954 330.29311 122.66164 4.5405731 2.7537702 127 517104 0 343.90585 -2983525.2 0 -2983525.2 7787590.2 427.42879 274.05579 330.23297 122.69246 4.5360963 2.7310114 128 517104 0 343.91603 -2983525.3 0 -2983525.3 7787590.2 427.42403 274.05951 330.26454 122.68687 4.5327203 2.7214835 129 517104 0 343.93032 -2983525.3 0 -2983525.3 7787590.2 427.42954 274.06568 330.29574 122.68186 4.5319167 2.712444 130 517104 0 343.91771 -2983525.3 0 -2983525.3 7787590.2 427.42399 274.05506 330.27408 122.68459 4.5318279 2.7100024 131 517104 0 343.9024 -2983525.3 0 -2983525.3 7787590.2 427.41602 274.04333 330.24785 122.6864 4.5332319 2.7147295 132 517104 0 343.90221 -2983525.3 0 -2983525.3 7787590.2 427.41665 274.04265 330.24733 122.68607 4.5333354 2.7150163 133 517104 0 343.90221 -2983525.3 0 -2983525.3 7787590.2 427.41665 274.04265 330.24733 122.68607 4.5333361 2.7150175 134 517104 0 343.90221 -2983525.3 0 -2983525.3 7787590.2 427.41665 274.04265 330.24733 122.68607 4.5333364 2.7150181 135 517104 0 343.90221 -2983525.3 0 -2983525.3 7787590.2 427.41665 274.04265 330.24733 122.68607 4.5333364 2.7150181 Loop time of 126.86 on 4 procs for 135 steps with 517104 atoms 98.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2983502.14103654 -2983525.25948779 -2983525.25948779 Force two-norm initial, final = 7.6871915 0.093821274 Force max component initial, final = 0.37510694 0.0017093238 Final line search alpha, max atom move = 9.5367432e-07 1.6301382e-09 Iterations, force evaluations = 135 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.99 | 118.63 | 119 | 3.8 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.559 | 6.9435 | 7.6041 | 15.9 | 5.47 Output | 0.17154 | 0.17288 | 0.17636 | 0.5 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.113 | | | 0.88 Nlocal: 129276 ave 130312 max 128268 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 62275.8 ave 63261 max 61266 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 1.81087e+07 ave 1.82515e+07 max 1.797e+07 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 72434992 Ave neighs/atom = 140.07819 Neighbor list builds = 0 Dangerous builds = 0 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 64 95 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 135 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 120.5 | 120.9 | 121.3 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 135 517104 0 343.90221 -2983525.3 0 -2983525.3 7787590.2 427.41665 274.04265 330.24733 122.68607 4.5333364 2.7150181 136 517104 0 343.90221 -2983525.3 0 -2983525.3 7787590.2 427.41665 274.04265 330.24733 122.68607 4.5333364 2.7150181 Loop time of 9.18279 on 4 procs for 1 steps with 517104 atoms 93.1% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2983525.25948746 -2983525.25948746 -2983525.25948746 Force two-norm initial, final = 2973.3233 2973.3233 Force max component initial, final = 2077.515 2077.515 Final line search alpha, max atom move = 7.172589e-16 1.4901161e-12 Iterations, force evaluations = 1 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4283 | 6.5042 | 6.5526 | 1.9 | 70.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.80942 | 0.86036 | 0.9345 | 5.2 | 9.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.818 | | | 19.80 Nlocal: 129276 ave 129948 max 128632 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 62242.5 ave 62948 max 61527 min Histogram: 1 1 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: 1.81061e+07 ave 1.81983e+07 max 1.8018e+07 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 72424520 Ave neighs/atom = 140.05794 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:29