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 (259.26306 387.01742 77.612529) with tilt (0 -0.41565066 0) 2 by 2 by 1 MPI processor grid reading atoms ... 517104 atoms reading velocities ... 517104 velocities read_data CPU = 1.870 seconds Changing box ... triclinic box = (0 0 0) to (259.26306 387.01742 77.612529) with tilt (0 -0.41565066 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_102190350384_005#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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 0 336.31975 -2983502.3 0 -2983502.3 7787588.4 394.26609 282.15172 332.54143 77.385061 1.3613209 -0.37111262 1 517104 0 343.9645 -2983507.2 0 -2983507.2 7787588.4 401.20078 288.60727 342.08545 78.27208 0.94528126 -0.1864497 2 517104 0 346.08727 -2983509.2 0 -2983509.2 7787588.4 403.13203 290.3003 344.82948 78.622145 0.64014724 -0.051445495 3 517104 0 348.48324 -2983510.8 0 -2983510.8 7787588.4 405.74944 292.51171 347.18857 79.599455 0.33573962 0.097070032 4 517104 0 351.76253 -2983512.4 0 -2983512.4 7787588.4 408.86617 295.29593 351.1255 80.376522 -0.23813195 0.37487152 5 517104 0 352.45465 -2983513.3 0 -2983513.3 7787588.4 409.87658 296.22641 351.26096 81.292044 -0.8452579 0.74878298 6 517104 0 353.91717 -2983514.4 0 -2983514.4 7787588.4 411.46883 297.76087 352.52182 83.122934 -1.9296648 1.3997647 7 517104 0 355.25717 -2983515 0 -2983515 7787588.4 413.24664 299.75772 352.76716 85.031965 -2.952288 2.04213 8 517104 0 356.0044 -2983515.2 0 -2983515.2 7787588.4 414.19146 300.89569 352.92603 86.091197 -3.3824043 2.3364156 9 517104 0 355.54033 -2983515.5 0 -2983515.5 7787588.4 413.41255 300.4321 352.77635 85.971738 -3.3082553 2.3009637 10 517104 0 354.21041 -2983516 0 -2983516 7787588.4 411.49349 299.37207 351.76566 85.620425 -3.1124488 2.2378924 11 517104 0 352.63481 -2983516.5 0 -2983516.5 7787588.4 409.18613 297.92495 350.79334 85.469463 -2.897579 2.1679804 12 517104 0 350.88215 -2983516.8 0 -2983516.8 7787588.4 407.20868 296.46513 348.97265 85.633051 -2.710056 2.204842 13 517104 0 349.59436 -2983517.1 0 -2983517.1 7787588.4 405.51356 295.2763 347.99321 85.875789 -2.4718359 2.3715289 14 517104 0 347.33074 -2983517.5 0 -2983517.5 7787588.4 403.1603 293.22303 345.6089 86.809511 -1.958404 2.8475119 15 517104 0 346.73468 -2983517.9 0 -2983517.9 7787588.4 402.99801 292.74183 344.46421 87.583471 -1.6215614 3.2001939 16 517104 0 348.14886 -2983518.7 0 -2983518.7 7787588.4 405.18396 293.93833 345.32429 89.127912 -0.86459883 4.1799038 17 517104 0 349.02011 -2983519.2 0 -2983519.2 7787588.4 406.47212 294.57323 346.01498 89.987127 -0.44356956 4.7026545 18 517104 0 349.18606 -2983519.7 0 -2983519.7 7787588.4 408.04222 294.29496 345.22101 92.321089 0.42964795 5.3343045 19 517104 0 349.15882 -2983520.2 0 -2983520.2 7787588.4 409.44107 293.96138 344.074 94.770129 1.0581881 5.9113357 20 517104 0 349.29829 -2983520.6 0 -2983520.6 7787588.4 409.66366 294.08018 344.15102 94.919864 1.0516171 5.8581496 21 517104 0 349.48625 -2983520.7 0 -2983520.7 7787588.4 410.06133 294.19808 344.19935 95.244012 1.0715777 5.7308885 22 517104 0 349.80209 -2983520.9 0 -2983520.9 7787588.4 410.56505 294.36819 344.47304 95.554683 1.1114151 5.5550026 23 517104 0 349.92027 -2983521 0 -2983521 7787588.4 411.39708 294.13776 344.22597 96.553869 1.2067281 5.1622721 24 517104 0 349.75813 -2983521.4 0 -2983521.4 7787588.4 412.32928 293.69021 343.25489 97.99415 1.3467359 4.8620137 25 517104 0 349.88055 -2983521.5 0 -2983521.5 7787588.4 412.82722 293.63168 343.18277 98.445469 1.4486691 4.8211856 26 517104 0 350.07029 -2983521.7 0 -2983521.7 7787588.4 413.4308 293.50077 343.27929 98.861061 1.6260308 4.881934 27 517104 0 350.13897 -2983521.8 0 -2983521.8 7787588.4 414.14286 293.18221 343.09182 99.458063 1.8620915 4.9552169 28 517104 0 350.36287 -2983521.9 0 -2983521.9 7787588.4 415.52731 292.66286 342.89842 100.66792 2.2475231 5.0847027 29 517104 0 350.57019 -2983522 0 -2983522 7787588.4 416.16594 292.54466 342.99997 101.14672 2.3272953 5.089746 30 517104 0 350.60285 -2983522.2 0 -2983522.2 7787588.4 416.79751 292.22521 342.78583 101.79336 2.3511969 4.9634777 31 517104 0 350.61914 -2983522.4 0 -2983522.4 7787588.4 417.90079 291.62212 342.33451 103.10803 2.3753364 4.7067806 32 517104 0 350.73947 -2983522.4 0 -2983522.4 7787588.4 418.64875 291.37411 342.19556 103.94961 2.4108578 4.5440709 33 517104 0 350.93945 -2983522.6 0 -2983522.6 7787588.4 419.37022 291.33691 342.11122 104.56376 2.4955105 4.4891756 34 517104 0 351.08597 -2983522.7 0 -2983522.7 7787588.4 420.00323 291.20537 342.0493 105.15587 2.5998864 4.4527389 35 517104 0 351.1199 -2983522.8 0 -2983522.8 7787588.4 420.18616 291.1459 342.02763 105.32927 2.6440248 4.4507835 36 517104 0 351.15247 -2983522.8 0 -2983522.8 7787588.4 420.43014 291.06687 341.9604 105.57566 2.6942979 4.4406806 37 517104 0 351.23626 -2983522.9 0 -2983522.9 7787588.4 420.74582 290.98748 341.97548 105.87892 2.7529165 4.4268717 38 517104 0 351.39778 -2983522.9 0 -2983522.9 7787588.4 421.0714 291.02382 342.09811 106.10881 2.7779159 4.4162877 39 517104 0 351.52896 -2983523 0 -2983523 7787588.4 421.68971 290.89712 342.00005 106.73631 2.8272392 4.3643724 40 517104 0 351.66639 -2983523.1 0 -2983523.1 7787588.4 422.56878 290.65777 341.77261 107.71655 2.8876739 4.299615 41 517104 0 352.27458 -2983523.3 0 -2983523.3 7787588.4 424.32971 290.54608 341.94794 109.28939 3.0223684 4.1989047 42 517104 0 353.10157 -2983523.5 0 -2983523.5 7787588.4 426.66093 290.44931 342.19446 111.43855 3.2345836 4.0232774 43 517104 0 353.73729 -2983523.7 0 -2983523.7 7787588.4 428.88189 290.15585 342.17413 113.71614 3.4445864 3.8303764 44 517104 0 353.87544 -2983523.8 0 -2983523.8 7787588.4 429.26922 290.14389 342.21322 114.06703 3.4724696 3.8071946 45 517104 0 353.85941 -2983523.8 0 -2983523.8 7787588.4 429.40807 290.04636 342.12381 114.28851 3.4827166 3.8030331 46 517104 0 353.86351 -2983523.9 0 -2983523.9 7787588.4 429.46209 290.012 342.11643 114.3437 3.4898383 3.8010296 47 517104 0 353.84666 -2983523.9 0 -2983523.9 7787588.4 429.5138 289.92574 342.10045 114.43744 3.4994248 3.799698 48 517104 0 353.78332 -2983523.9 0 -2983523.9 7787588.4 429.69431 289.69698 341.95867 114.72193 3.5323177 3.780351 49 517104 0 353.78124 -2983523.9 0 -2983523.9 7787588.4 429.93787 289.55371 341.85214 114.98907 3.5636553 3.7580402 50 517104 0 353.82044 -2983524 0 -2983524 7787588.4 430.21075 289.41453 341.83604 115.27768 3.5889704 3.7335274 51 517104 0 353.92119 -2983524 0 -2983524 7787588.4 430.40364 289.43409 341.92584 115.42041 3.5868598 3.7206617 52 517104 0 353.93015 -2983524 0 -2983524 7787588.4 430.47787 289.42325 341.88932 115.5258 3.5796497 3.7102764 53 517104 0 353.95994 -2983524.1 0 -2983524.1 7787588.4 430.56383 289.43354 341.88245 115.68354 3.5751771 3.6955767 54 517104 0 354.00057 -2983524.1 0 -2983524.1 7787588.4 430.67634 289.46225 341.86312 115.86877 3.5653599 3.6736454 55 517104 0 354.06967 -2983524.1 0 -2983524.1 7787588.4 430.7783 289.52437 341.90634 115.94313 3.5612135 3.6616652 56 517104 0 354.11679 -2983524.1 0 -2983524.1 7787588.4 430.82739 289.55135 341.97163 115.98996 3.5730281 3.6572235 57 517104 0 354.15447 -2983524.1 0 -2983524.1 7787588.4 430.91847 289.545 341.99996 116.10196 3.5952061 3.6522948 58 517104 0 354.19587 -2983524.1 0 -2983524.1 7787588.4 431.08988 289.51005 341.98768 116.36103 3.6359353 3.6338422 59 517104 0 354.24814 -2983524.2 0 -2983524.2 7787588.4 431.22078 289.50705 342.0166 116.53124 3.6507908 3.6260422 60 517104 0 354.26543 -2983524.2 0 -2983524.2 7787588.4 431.36492 289.46062 341.97075 116.72252 3.647855 3.6108694 61 517104 0 354.25075 -2983524.2 0 -2983524.2 7787588.4 431.51503 289.3615 341.87571 116.97256 3.6476069 3.5929814 62 517104 0 354.28831 -2983524.2 0 -2983524.2 7787588.4 431.61402 289.36834 341.88256 117.06666 3.6572045 3.5781736 63 517104 0 354.32783 -2983524.3 0 -2983524.3 7787588.4 431.68249 289.38399 341.917 117.08534 3.6659215 3.5722325 64 517104 0 354.37262 -2983524.3 0 -2983524.3 7787588.4 431.742 289.39737 341.97849 117.1015 3.6716612 3.5723257 65 517104 0 354.36953 -2983524.3 0 -2983524.3 7787588.4 431.77203 289.36836 341.96819 117.14031 3.67721 3.5696147 66 517104 0 354.34215 -2983524.3 0 -2983524.3 7787588.4 431.82792 289.28897 341.90956 117.2311 3.6885089 3.5649631 67 517104 0 354.33064 -2983524.3 0 -2983524.3 7787588.4 431.94082 289.19683 341.85426 117.37588 3.7139898 3.5509349 68 517104 0 354.39091 -2983524.4 0 -2983524.4 7787588.4 432.51084 288.91141 341.75049 117.97177 3.8051422 3.5160726 69 517104 0 354.5252 -2983524.4 0 -2983524.4 7787588.4 433.42408 288.49362 341.65789 118.92648 3.9114781 3.4634487 70 517104 0 354.69002 -2983524.5 0 -2983524.5 7787588.4 434.17755 288.22381 341.6687 119.68788 3.9863318 3.4116919 71 517104 0 354.72914 -2983524.6 0 -2983524.6 7787588.4 434.52984 288.1051 341.55248 120.10471 3.9899599 3.3724971 72 517104 0 354.74998 -2983524.7 0 -2983524.7 7787588.4 434.62835 288.09022 341.53136 120.27057 3.9918182 3.3535468 73 517104 0 354.81324 -2983524.7 0 -2983524.7 7787588.4 434.71937 288.15789 341.56245 120.43405 3.9769956 3.3229378 74 517104 0 354.96232 -2983524.7 0 -2983524.7 7787588.4 434.86162 288.32331 341.70203 120.65887 3.9538976 3.2664155 75 517104 0 355.06661 -2983524.8 0 -2983524.8 7787588.4 434.9623 288.46004 341.77748 120.86562 3.9388647 3.2114143 76 517104 0 355.05998 -2983524.8 0 -2983524.8 7787588.4 434.95779 288.45362 341.76853 120.9109 3.9424618 3.2024127 77 517104 0 355.04608 -2983524.8 0 -2983524.8 7787588.4 434.95348 288.43541 341.74933 120.9349 3.950661 3.2005394 78 517104 0 355.03806 -2983524.8 0 -2983524.8 7787588.4 434.95705 288.41224 341.74488 120.93894 3.9747654 3.2032058 79 517104 0 355.03115 -2983524.8 0 -2983524.8 7787588.4 434.96143 288.38481 341.74721 120.94713 3.9978498 3.2099712 80 517104 0 355.02216 -2983524.8 0 -2983524.8 7787588.4 434.96385 288.37281 341.72981 120.95305 3.9995295 3.2147815 81 517104 0 355.02731 -2983524.8 0 -2983524.8 7787588.4 434.97906 288.36921 341.73366 120.9556 3.9978776 3.2164668 82 517104 0 355.0366 -2983524.8 0 -2983524.8 7787588.4 435.01428 288.36045 341.73507 120.96902 3.9948214 3.2211393 83 517104 0 355.03162 -2983524.8 0 -2983524.8 7787588.4 435.07102 288.32218 341.70165 120.99814 3.9988197 3.2273115 84 517104 0 355.02432 -2983524.8 0 -2983524.8 7787588.4 435.14886 288.25036 341.67373 121.0564 4.0141834 3.2253361 85 517104 0 354.75389 -2983524.9 0 -2983524.9 7787588.4 435.58466 287.52458 341.15243 121.53414 4.1798504 3.1529599 86 517104 0 354.60518 -2983524.9 0 -2983524.9 7787588.4 435.85594 287.07025 340.88934 121.81845 4.2893978 3.1050836 87 517104 0 354.59558 -2983525 0 -2983525 7787588.4 435.92511 286.95361 340.90803 121.87493 4.3264396 3.0914304 88 517104 0 354.65581 -2983525.1 0 -2983525.1 7787588.4 435.89183 287.02613 341.04948 121.86471 4.3156147 3.078712 89 517104 0 354.64136 -2983525.1 0 -2983525.1 7787588.4 435.83237 287.03838 341.05334 121.86916 4.3124276 3.0536896 90 517104 0 354.61954 -2983525.1 0 -2983525.1 7787588.4 435.75835 287.07295 341.02733 121.91618 4.2902918 3.0222243 91 517104 0 354.61528 -2983525.1 0 -2983525.1 7787588.4 435.70059 287.12184 341.02339 121.95325 4.2687756 2.9976758 92 517104 0 354.65181 -2983525.1 0 -2983525.1 7787588.4 435.72221 287.16501 341.06822 121.95996 4.2598358 2.9966076 93 517104 0 354.66534 -2983525.1 0 -2983525.1 7787588.4 435.7124 287.1941 341.08951 121.96014 4.2399775 2.9932292 94 517104 0 354.67007 -2983525.1 0 -2983525.1 7787588.4 435.69667 287.21938 341.09415 121.96852 4.2218607 2.9862478 95 517104 0 354.66459 -2983525.1 0 -2983525.1 7787588.4 435.6903 287.22008 341.08339 121.97118 4.2171321 2.9855926 96 517104 0 354.66215 -2983525.1 0 -2983525.1 7787588.4 435.68518 287.22074 341.08053 121.97081 4.2161353 2.9850969 97 517104 0 354.64341 -2983525.2 0 -2983525.2 7787588.4 435.66352 287.21003 341.05668 121.98121 4.2094611 2.9837751 98 517104 0 354.59238 -2983525.2 0 -2983525.2 7787588.4 435.58676 287.18763 341.00276 121.99203 4.1791595 2.9836377 99 517104 0 354.5919 -2983525.2 0 -2983525.2 7787588.4 435.5648 287.19293 341.01798 121.98885 4.1641843 2.9817945 100 517104 0 354.59502 -2983525.2 0 -2983525.2 7787588.4 435.55875 287.19966 341.02664 121.99605 4.1534566 2.9842845 101 517104 0 354.59506 -2983525.2 0 -2983525.2 7787588.4 435.56187 287.19864 341.02468 121.99565 4.1528432 2.9826282 102 517104 0 354.59507 -2983525.2 0 -2983525.2 7787588.4 435.56191 287.19862 341.02468 121.99567 4.1528412 2.9826074 103 517104 0 354.59507 -2983525.2 0 -2983525.2 7787588.4 435.56192 287.19861 341.02469 121.99568 4.1528419 2.9826052 104 517104 0 354.59507 -2983525.2 0 -2983525.2 7787588.4 435.56192 287.19861 341.02469 121.99568 4.1528422 2.9826041 105 517104 0 354.59507 -2983525.2 0 -2983525.2 7787588.4 435.56192 287.19861 341.02469 121.99568 4.1528422 2.982604 106 517104 0 354.59507 -2983525.2 0 -2983525.2 7787588.4 435.56192 287.19861 341.02469 121.99568 4.1528422 2.982604 Loop time of 105.63 on 4 procs for 106 steps with 517104 atoms 98.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2983502.28305334 -2983525.17288345 -2983525.17288345 Force two-norm initial, final = 7.6868236 0.10344655 Force max component initial, final = 0.37508035 0.0014633015 Final line search alpha, max atom move = 9.5367432e-07 1.3955131e-09 Iterations, force evaluations = 106 413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.371 | 95.025 | 95.699 | 5.3 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.1078 | 9.7888 | 10.438 | 16.6 | 9.27 Output | 0.13414 | 0.13555 | 0.1384 | 0.5 | 0.13 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.681 | | | 0.64 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 : 106 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 106 517104 0 354.59507 -2983525.2 0 -2983525.2 7787588.4 435.56192 287.19861 341.02469 121.99568 4.1528422 2.982604 107 517104 0 332.47967 -2983525.2 0 -2983525.2 7787647.9 412.72943 265.83401 318.87558 121.90205 3.6966678 2.7137989 108 517104 0 329.74369 -2983525.2 0 -2983525.2 7787655.2 409.89919 263.19604 316.13585 121.88888 3.6435607 2.6818803 109 517104 0 329.70097 -2983525.2 0 -2983525.2 7787655.3 409.85499 263.15485 316.09308 121.88867 3.6427238 2.6813825 110 517104 0 329.69563 -2983525.2 0 -2983525.2 7787655.3 409.84947 263.1497 316.08773 121.88864 3.6426192 2.6813203 111 517104 0 329.69496 -2983525.2 0 -2983525.2 7787655.3 409.84878 263.14906 316.08706 121.88864 3.6426061 2.6813125 112 517104 0 329.69496 -2983525.2 0 -2983525.2 7787655.3 409.84878 263.14906 316.08706 121.88864 3.6426061 2.6813125 Loop time of 26.2521 on 4 procs for 6 steps with 517104 atoms 97.1% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2983525.17288311 -2983525.18003014 -2983525.18003014 Force two-norm initial, final = 3057.5729 2851.7272 Force max component initial, final = 2117.1057 1992.1337 Final line search alpha, max atom move = 1.4960001e-15 2.9802322e-12 Iterations, force evaluations = 6 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.979 | 22.053 | 22.178 | 1.6 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4431 | 1.5669 | 1.6406 | 5.9 | 5.97 Output | 0.0056964 | 0.0057575 | 0.0059195 | 0.1 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.626 | | | 10.00 Nlocal: 129276 ave 130032 max 128604 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 62247.8 ave 62968 max 61467 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 1.82101e+07 max 1.8014e+07 min Histogram: 2 0 0 0 0 0 0 1 0 1 Total # of neighbors = 72424464 Ave neighs/atom = 140.05783 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:02:16