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 (220.70227 332.46924 66.478686) with tilt (0 -0.41794102 0) 2 by 2 by 1 MPI processor grid reading atoms ... 324576 atoms reading velocities ... 324576 velocities read_data CPU = 1.214 seconds Changing box ... triclinic box = (0 0 0) to (220.70227 332.46924 66.478686) with tilt (0 -0.41794102 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_793141037706_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 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 ghost atom cutoff = 8 binsize = 4, bins = 56 84 17 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) = 77.19 | 77.63 | 77.95 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 324576 0 275.06493 -1872619 0 -1872619 4877987.7 443.59071 228.25022 153.35386 172.20574 -11.693499 15.892851 1 324576 0 272.18084 -1872623 0 -1872623 4877987.7 439.33649 225.81383 151.3922 169.66852 -11.038304 16.436705 2 324576 0 269.77505 -1872625.3 0 -1872625.3 4877987.7 435.11604 222.89177 151.31735 166.68132 -11.120303 16.912883 3 324576 0 268.87093 -1872626.4 0 -1872626.4 4877987.7 431.10753 222.2288 153.27644 162.05694 -10.040914 16.689492 4 324576 0 266.58817 -1872627.3 0 -1872627.3 4877987.7 428.14592 220.26643 151.35215 161.40691 -9.637986 16.791579 5 324576 0 265.90954 -1872627.8 0 -1872627.8 4877987.7 427.754 219.68613 150.2885 161.93307 -9.7277413 16.952802 6 324576 0 264.93736 -1872628.4 0 -1872628.4 4877987.7 425.27884 218.83087 150.70238 160.4618 -10.363666 18.099293 7 324576 0 264.37435 -1872628.7 0 -1872628.7 4877987.7 423.77077 218.55785 150.79443 159.33577 -10.540465 18.419138 8 324576 0 263.69708 -1872629 0 -1872629 4877987.7 423.18516 217.87816 150.0279 159.50912 -10.261715 18.077874 9 324576 0 262.78873 -1872629.1 0 -1872629.1 4877987.7 422.53135 216.9242 148.91064 159.7872 -9.708304 17.554796 10 324576 0 262.21799 -1872629.3 0 -1872629.3 4877987.7 421.31892 216.28858 149.04648 158.74082 -9.2727839 17.258863 11 324576 0 261.66868 -1872629.5 0 -1872629.5 4877987.7 420.86214 215.57617 148.56773 158.98884 -9.58184 17.470095 12 324576 0 261.41957 -1872629.7 0 -1872629.7 4877987.7 420.94202 215.2263 148.09038 159.45157 -10.068924 17.791357 13 324576 0 260.55792 -1872629.9 0 -1872629.9 4877987.7 420.30883 214.23916 147.12578 159.80719 -10.223191 17.994279 14 324576 0 259.57743 -1872630.1 0 -1872630.1 4877987.7 418.74055 213.30763 146.68413 159.1368 -9.7874827 17.686279 15 324576 0 258.41101 -1872630.2 0 -1872630.2 4877987.7 417.16382 212.22111 145.8481 158.5165 -9.3555734 17.478776 16 324576 0 258.34642 -1872630.4 0 -1872630.4 4877987.7 417.00235 212.21515 145.82176 158.36467 -9.6188676 17.700144 17 324576 0 258.6125 -1872630.4 0 -1872630.4 4877987.7 417.0372 212.52462 146.27568 158.11041 -9.9936446 18.005742 18 324576 0 258.65236 -1872630.4 0 -1872630.4 4877987.7 417.06326 212.5779 146.31593 158.12284 -10.118036 18.124965 19 324576 0 258.3197 -1872630.5 0 -1872630.5 4877987.7 416.8608 212.23497 145.86331 158.30504 -9.8150364 17.896472 20 324576 0 258.01788 -1872630.5 0 -1872630.5 4877987.7 416.48196 211.93114 145.64054 158.26008 -9.6395188 17.757415 21 324576 0 258.18802 -1872630.6 0 -1872630.6 4877987.7 416.38383 212.10269 146.07755 157.9159 -9.9851166 18.059031 22 324576 0 258.04371 -1872630.6 0 -1872630.6 4877987.7 416.4957 211.96664 145.6688 158.39522 -10.23032 18.199679 23 324576 0 257.49488 -1872630.7 0 -1872630.7 4877987.7 415.98116 211.39426 145.10922 158.49063 -9.9252981 18.009669 24 324576 0 257.36858 -1872630.8 0 -1872630.8 4877987.7 415.75746 211.25756 145.0907 158.34339 -9.8820947 17.985281 25 324576 0 257.26417 -1872630.8 0 -1872630.8 4877987.7 415.66576 211.12746 144.99931 158.26403 -9.8856524 17.944269 26 324576 0 256.93852 -1872630.8 0 -1872630.8 4877987.7 415.495 210.71078 144.60978 158.29444 -9.9158405 17.910429 27 324576 0 256.62621 -1872630.9 0 -1872630.9 4877987.7 415.17186 210.30947 144.39731 158.21196 -9.8893877 17.909029 28 324576 0 256.52386 -1872630.9 0 -1872630.9 4877987.7 415.1355 210.2145 144.22157 158.33717 -9.9159269 17.92205 29 324576 0 256.4433 -1872630.9 0 -1872630.9 4877987.7 415.07592 210.15479 144.0992 158.43262 -9.9591389 17.985258 30 324576 0 256.40106 -1872631 0 -1872631 4877987.7 414.84652 210.17193 144.18474 158.26966 -9.9618962 18.031293 31 324576 0 256.24744 -1872631 0 -1872631 4877987.7 414.59598 210.07091 144.07542 158.24524 -9.9733664 18.078097 32 324576 0 256.1909 -1872631 0 -1872631 4877987.7 414.5602 210.01045 144.00205 158.26804 -9.9668876 18.070687 33 324576 0 256.12414 -1872631 0 -1872631 4877987.7 414.44472 209.94932 143.97838 158.15514 -9.92914 18.037763 34 324576 0 256.10115 -1872631 0 -1872631 4877987.7 414.32258 209.9387 144.04215 157.99096 -9.9551943 18.062348 35 324576 0 255.987 -1872631 0 -1872631 4877987.7 414.19912 209.83431 143.92757 157.92141 -9.9598111 18.065129 36 324576 0 255.89851 -1872631.1 0 -1872631.1 4877987.7 414.25393 209.72908 143.71251 158.13482 -9.9123366 18.019398 37 324576 0 255.78673 -1872631.1 0 -1872631.1 4877987.7 414.24516 209.5855 143.52952 158.34238 -9.895387 18.002771 38 324576 0 255.75002 -1872631.1 0 -1872631.1 4877987.7 414.13603 209.53636 143.57767 158.26456 -9.9352757 18.038665 39 324576 0 255.71918 -1872631.1 0 -1872631.1 4877987.7 414.10655 209.51768 143.5333 158.23236 -9.9764147 18.066616 40 324576 0 255.66078 -1872631.1 0 -1872631.1 4877987.7 413.94182 209.48381 143.55672 158.04992 -9.975803 18.075749 41 324576 0 255.57603 -1872631.1 0 -1872631.1 4877987.7 413.84794 209.39841 143.48175 158.0451 -9.9257877 18.0463 42 324576 0 255.52435 -1872631.1 0 -1872631.1 4877987.7 413.84121 209.34059 143.39124 158.13813 -9.947506 18.057636 43 324576 0 255.34657 -1872631.2 0 -1872631.2 4877987.7 413.75002 209.12294 143.16676 158.28844 -10.049443 18.164949 44 324576 0 255.09688 -1872631.2 0 -1872631.2 4877987.7 413.5512 208.86471 142.87472 158.37989 -10.137004 18.239269 45 324576 0 254.84599 -1872631.3 0 -1872631.3 4877987.7 413.24927 208.63749 142.6512 158.3062 -10.085519 18.182538 46 324576 0 254.66231 -1872631.3 0 -1872631.3 4877987.7 412.98979 208.4657 142.53145 158.14377 -9.9988665 18.126051 47 324576 0 254.62766 -1872631.3 0 -1872631.3 4877987.7 412.90999 208.43362 142.53937 158.05954 -9.9935172 18.129927 48 324576 0 254.60467 -1872631.3 0 -1872631.3 4877987.7 412.83541 208.42766 142.55094 157.9661 -9.9962379 18.127105 49 324576 0 254.57555 -1872631.3 0 -1872631.3 4877987.7 412.79326 208.40131 142.53206 157.92756 -9.9898792 18.127329 50 324576 0 254.53726 -1872631.3 0 -1872631.3 4877987.7 412.79842 208.34775 142.46562 157.9931 -9.9719481 18.116229 51 324576 0 254.42387 -1872631.3 0 -1872631.3 4877987.7 412.8442 208.20132 142.2261 158.25661 -9.9664713 18.085318 52 324576 0 254.30416 -1872631.4 0 -1872631.4 4877987.7 412.86865 208.04393 141.99991 158.44984 -10.016777 18.107976 53 324576 0 254.07277 -1872631.4 0 -1872631.4 4877987.7 412.72255 207.79668 141.69909 158.49787 -10.102461 18.167794 54 324576 0 253.5981 -1872631.4 0 -1872631.4 4877987.7 412.18775 207.37821 141.22832 158.29548 -10.150346 18.195086 55 324576 0 253.23967 -1872631.5 0 -1872631.5 4877987.7 411.77148 207.04648 140.90106 158.15664 -10.087022 18.161225 56 324576 0 253.07477 -1872631.5 0 -1872631.5 4877987.7 411.64791 206.86455 140.71184 158.24773 -10.007359 18.123179 57 324576 0 253.00746 -1872631.6 0 -1872631.6 4877987.7 411.46002 206.82023 140.74212 158.15588 -10.034241 18.143676 58 324576 0 252.93579 -1872631.6 0 -1872631.6 4877987.7 411.29416 206.76003 140.75319 158.05606 -10.075328 18.201242 59 324576 0 252.90403 -1872631.6 0 -1872631.6 4877987.7 411.28688 206.71648 140.70873 158.06902 -10.065876 18.203648 60 324576 0 252.87154 -1872631.6 0 -1872631.6 4877987.7 411.25077 206.68293 140.68092 158.02458 -10.055838 18.198189 61 324576 0 252.83692 -1872631.6 0 -1872631.6 4877987.7 411.12659 206.66585 140.71833 157.87776 -10.051936 18.189031 62 324576 0 252.77524 -1872631.6 0 -1872631.6 4877987.7 411.04069 206.59759 140.68745 157.82448 -10.023551 18.180979 63 324576 0 252.74334 -1872631.6 0 -1872631.6 4877987.7 411.07975 206.55751 140.59278 157.9452 -10.029994 18.179501 64 324576 0 252.73344 -1872631.6 0 -1872631.6 4877987.7 411.09532 206.53966 140.56535 157.99468 -10.045861 18.195252 65 324576 0 252.73648 -1872631.6 0 -1872631.6 4877987.7 411.06248 206.54133 140.60562 157.93866 -10.052058 18.207263 66 324576 0 252.719 -1872631.6 0 -1872631.6 4877987.7 411.00548 206.53621 140.61532 157.86935 -10.059473 18.205036 67 324576 0 252.67021 -1872631.6 0 -1872631.6 4877987.7 410.93476 206.4951 140.58077 157.81212 -10.045473 18.203518 68 324576 0 252.2952 -1872631.7 0 -1872631.7 4877987.7 410.4245 206.17651 140.2846 157.58163 -9.9264386 18.169539 69 324576 0 251.77545 -1872631.7 0 -1872631.7 4877987.7 409.75247 205.7565 139.81739 157.34142 -9.8364729 18.144854 70 324576 0 251.79138 -1872631.7 0 -1872631.7 4877987.7 409.82708 205.7568 139.79027 157.47042 -9.9822372 18.225862 71 324576 0 251.88527 -1872631.7 0 -1872631.7 4877987.7 409.99014 205.81428 139.85141 157.58775 -10.135225 18.327114 72 324576 0 251.86928 -1872631.7 0 -1872631.7 4877987.7 409.98576 205.7749 139.84719 157.58246 -10.089571 18.304497 73 324576 0 251.80449 -1872631.8 0 -1872631.8 4877987.7 410.03034 205.67346 139.70966 157.72611 -10.014251 18.225651 74 324576 0 251.79262 -1872631.8 0 -1872631.8 4877987.7 410.09053 205.63907 139.64826 157.82332 -10.01023 18.203578 75 324576 0 251.86289 -1872631.8 0 -1872631.8 4877987.7 410.16523 205.69087 139.73257 157.80955 -10.075835 18.254341 76 324576 0 251.88776 -1872631.8 0 -1872631.8 4877987.7 410.20085 205.70855 139.75388 157.8184 -10.102904 18.270068 77 324576 0 251.86685 -1872631.8 0 -1872631.8 4877987.7 410.19054 205.68836 139.72165 157.8373 -10.088662 18.254589 78 324576 0 251.82122 -1872631.8 0 -1872631.8 4877987.7 410.1628 205.64116 139.65971 157.86271 -10.047116 18.219829 79 324576 0 251.80724 -1872631.8 0 -1872631.8 4877987.7 410.14685 205.62294 139.65194 157.85169 -10.0342 18.213586 80 324576 0 251.813 -1872631.8 0 -1872631.8 4877987.7 410.16026 205.62041 139.65833 157.84905 -10.07266 18.234074 81 324576 0 251.81615 -1872631.8 0 -1872631.8 4877987.7 410.18238 205.6162 139.64985 157.86015 -10.104957 18.249708 82 324576 0 251.79706 -1872631.8 0 -1872631.8 4877987.7 410.1801 205.59357 139.61751 157.87806 -10.095337 18.241976 83 324576 0 251.74894 -1872631.8 0 -1872631.8 4877987.7 410.1614 205.53892 139.54649 157.9184 -10.045881 18.207532 84 324576 0 251.71089 -1872631.8 0 -1872631.8 4877987.7 410.13113 205.50177 139.49979 157.93708 -10.015478 18.182343 85 324576 0 251.71962 -1872631.8 0 -1872631.8 4877987.7 410.12661 205.51348 139.51877 157.92005 -10.050934 18.210891 86 324576 0 251.72567 -1872631.8 0 -1872631.8 4877987.7 410.1387 205.51985 139.51846 157.92501 -10.072924 18.228944 87 324576 0 251.70403 -1872631.8 0 -1872631.8 4877987.7 410.12779 205.49843 139.48588 157.93913 -10.072432 18.229125 88 324576 0 251.5965 -1872631.8 0 -1872631.8 4877987.7 409.96879 205.40165 139.41906 157.86546 -10.040336 18.217548 89 324576 0 251.39948 -1872631.8 0 -1872631.8 4877987.7 409.60987 205.25119 139.33738 157.62055 -10.035281 18.240808 90 324576 0 251.2639 -1872631.8 0 -1872631.8 4877987.7 409.39035 205.15087 139.25047 157.48076 -10.044339 18.264562 91 324576 0 251.24767 -1872631.8 0 -1872631.8 4877987.7 409.41974 205.12563 139.19764 157.54542 -10.055266 18.26966 92 324576 0 251.27228 -1872631.8 0 -1872631.8 4877987.7 409.56879 205.11841 139.12964 157.72046 -10.083042 18.278994 93 324576 0 251.29589 -1872631.9 0 -1872631.9 4877987.7 409.65403 205.12175 139.11188 157.80413 -10.096549 18.279399 94 324576 0 251.28822 -1872631.9 0 -1872631.9 4877987.7 409.62515 205.11266 139.12686 157.7747 -10.08315 18.265998 95 324576 0 251.26851 -1872631.9 0 -1872631.9 4877987.7 409.63019 205.08818 139.08715 157.80538 -10.062303 18.246712 96 324576 0 251.26242 -1872631.9 0 -1872631.9 4877987.7 409.63567 205.06419 139.08739 157.80796 -10.054615 18.237332 97 324576 0 251.26177 -1872631.9 0 -1872631.9 4877987.7 409.65781 205.04926 139.07825 157.82607 -10.054373 18.231468 98 324576 0 251.26126 -1872631.9 0 -1872631.9 4877987.7 409.67844 205.04918 139.05617 157.85457 -10.061744 18.232889 99 324576 0 251.26415 -1872631.9 0 -1872631.9 4877987.7 409.69482 205.05435 139.04326 157.8744 -10.068071 18.235728 100 324576 0 251.26502 -1872631.9 0 -1872631.9 4877987.7 409.6954 205.05667 139.04298 157.87551 -10.072724 18.239938 101 324576 0 251.25583 -1872631.9 0 -1872631.9 4877987.7 409.67774 205.05038 139.03938 157.86884 -10.078002 18.245748 102 324576 0 251.19411 -1872631.9 0 -1872631.9 4877987.7 409.61776 204.99607 138.9685 157.88077 -10.072528 18.241885 103 324576 0 251.07686 -1872631.9 0 -1872631.9 4877987.7 409.49935 204.8889 138.84234 157.8695 -10.049473 18.231736 104 324576 0 250.93754 -1872631.9 0 -1872631.9 4877987.7 409.29987 204.76148 138.75126 157.73418 -10.081151 18.272264 105 324576 0 250.7333 -1872631.9 0 -1872631.9 4877987.7 409.07426 204.58066 138.54496 157.6536 -10.154889 18.322678 106 324576 0 250.33884 -1872632 0 -1872632 4877987.7 408.74833 204.20337 138.06481 157.61244 -10.171786 18.33585 107 324576 0 249.73693 -1872632 0 -1872632 4877987.7 408.34002 203.57819 137.29257 157.65781 -10.051334 18.273443 108 324576 0 249.15661 -1872632.1 0 -1872632.1 4877987.7 408.025 202.99263 136.45219 157.97289 -10.077384 18.250513 109 324576 0 248.85432 -1872632.1 0 -1872632.1 4877987.7 407.86888 202.61434 136.07974 158.11273 -10.081125 18.261833 110 324576 0 248.5806 -1872632.2 0 -1872632.2 4877987.7 407.75933 202.29472 135.68773 158.29832 -10.126194 18.285979 111 324576 0 248.40067 -1872632.2 0 -1872632.2 4877987.7 407.61693 202.12705 135.45803 158.36989 -10.168077 18.293376 112 324576 0 248.17507 -1872632.2 0 -1872632.2 4877987.7 407.27298 201.91389 135.33833 158.16088 -10.097835 18.266047 113 324576 0 248.03827 -1872632.3 0 -1872632.3 4877987.7 407.03642 201.79188 135.28652 157.98291 -10.063722 18.260508 114 324576 0 248.00238 -1872632.3 0 -1872632.3 4877987.7 406.97313 201.76734 135.26666 157.95175 -10.101003 18.285535 115 324576 0 248.00369 -1872632.3 0 -1872632.3 4877987.7 406.95363 201.77246 135.28498 157.93471 -10.137324 18.31507 116 324576 0 247.9953 -1872632.3 0 -1872632.3 4877987.7 406.9407 201.76433 135.28085 157.93438 -10.138361 18.32186 117 324576 0 247.94352 -1872632.3 0 -1872632.3 4877987.7 406.89898 201.71237 135.2192 157.96663 -10.114372 18.306427 118 324576 0 247.88567 -1872632.3 0 -1872632.3 4877987.7 406.83007 201.65721 135.16971 157.96939 -10.086459 18.289858 119 324576 0 247.89984 -1872632.3 0 -1872632.3 4877987.7 406.80886 201.67453 135.21613 157.91399 -10.101054 18.304891 120 324576 0 247.91485 -1872632.3 0 -1872632.3 4877987.7 406.80211 201.69452 135.24793 157.87725 -10.126075 18.325728 121 324576 0 247.90365 -1872632.3 0 -1872632.3 4877987.7 406.79706 201.68534 135.22855 157.88743 -10.130512 18.327548 122 324576 0 247.89261 -1872632.3 0 -1872632.3 4877987.7 406.78032 201.67472 135.2228 157.87843 -10.119712 18.320455 123 324576 0 247.87681 -1872632.3 0 -1872632.3 4877987.7 406.75323 201.65928 135.21792 157.86059 -10.102662 18.311429 124 324576 0 247.83622 -1872632.3 0 -1872632.3 4877987.7 406.70617 201.62465 135.17784 157.85346 -10.08609 18.304101 125 324576 0 247.79054 -1872632.3 0 -1872632.3 4877987.7 406.63282 201.59237 135.14644 157.81275 -10.086841 18.310256 126 324576 0 247.80435 -1872632.3 0 -1872632.3 4877987.7 406.62327 201.60297 135.18681 157.77553 -10.102483 18.326182 127 324576 0 247.82327 -1872632.3 0 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18.354691 961 324576 0 242.14183 -1872632.9 0 -1872632.9 4877987.7 403.99324 194.28663 128.14563 157.60447 -10.095885 18.354697 962 324576 0 242.14167 -1872632.9 0 -1872632.9 4877987.7 403.99317 194.28642 128.14541 157.60446 -10.095869 18.354729 963 324576 0 242.1414 -1872632.9 0 -1872632.9 4877987.7 403.99316 194.28609 128.14495 157.60455 -10.095878 18.354777 964 324576 0 242.14107 -1872632.9 0 -1872632.9 4877987.7 403.99308 194.28565 128.14447 157.60461 -10.095923 18.354807 965 324576 0 242.14016 -1872632.9 0 -1872632.9 4877987.7 403.99258 194.28441 128.1435 157.60451 -10.095947 18.354825 966 324576 0 242.13905 -1872632.9 0 -1872632.9 4877987.7 403.99207 194.28285 128.14223 157.60448 -10.095861 18.354835 967 324576 0 242.13749 -1872632.9 0 -1872632.9 4877987.7 403.99134 194.28072 128.14041 157.60429 -10.095727 18.354895 968 324576 0 242.13406 -1872632.9 0 -1872632.9 4877987.7 403.98973 194.27616 128.13629 157.60376 -10.095606 18.355104 969 324576 0 242.13352 -1872632.9 0 -1872632.9 4877987.7 403.98971 194.27541 128.13543 157.60398 -10.095765 18.355159 970 324576 0 242.13338 -1872632.9 0 -1872632.9 4877987.7 403.98975 194.27521 128.13518 157.60411 -10.095855 18.355198 971 324576 0 242.13312 -1872632.9 0 -1872632.9 4877987.7 403.98979 194.27481 128.13476 157.6043 -10.095979 18.35528 972 324576 0 242.13291 -1872632.9 0 -1872632.9 4877987.7 403.98971 194.27454 128.13449 157.6043 -10.095952 18.355274 973 324576 0 242.13276 -1872632.9 0 -1872632.9 4877987.7 403.98961 194.27437 128.13431 157.60422 -10.095859 18.355213 974 324576 0 242.1324 -1872632.9 0 -1872632.9 4877987.7 403.98946 194.2741 128.13365 157.60399 -10.09552 18.354843 975 324576 0 242.13207 -1872632.9 0 -1872632.9 4877987.7 403.98952 194.27382 128.13286 157.60406 -10.095343 18.354541 976 324576 0 242.13221 -1872632.9 0 -1872632.9 4877987.7 403.9902 194.27382 128.13261 157.60497 -10.095931 18.354874 977 324576 0 242.13233 -1872632.9 0 -1872632.9 4877987.7 403.99052 194.27386 128.13261 157.60534 -10.096241 18.355111 978 324576 0 242.13225 -1872632.9 0 -1872632.9 4877987.7 403.99043 194.27376 128.13255 157.60525 -10.096133 18.355077 979 324576 0 242.13208 -1872632.9 0 -1872632.9 4877987.7 403.99026 194.2736 128.13239 157.60516 -10.095945 18.354944 980 324576 0 242.13206 -1872632.9 0 -1872632.9 4877987.7 403.99021 194.2736 128.13238 157.60508 -10.09592 18.354913 981 324576 0 242.13204 -1872632.9 0 -1872632.9 4877987.7 403.99018 194.27359 128.13236 157.60503 -10.095902 18.354888 982 324576 0 242.13203 -1872632.9 0 -1872632.9 4877987.7 403.99017 194.27359 128.13233 157.60499 -10.095888 18.35487 983 324576 0 242.13194 -1872632.9 0 -1872632.9 4877987.7 403.99026 194.27346 128.13208 157.60515 -10.095878 18.354879 984 324576 0 242.13179 -1872632.9 0 -1872632.9 4877987.7 403.99033 194.27326 128.13179 157.60529 -10.095913 18.354861 985 324576 0 242.13129 -1872632.9 0 -1872632.9 4877987.7 403.99051 194.27257 128.1308 157.6057 -10.096024 18.354791 986 324576 0 242.13088 -1872632.9 0 -1872632.9 4877987.7 403.99059 194.27205 128.12999 157.60593 -10.096026 18.354754 987 324576 0 242.13037 -1872632.9 0 -1872632.9 4877987.7 403.99064 194.27146 128.12902 157.60607 -10.095958 18.354709 988 324576 0 242.13028 -1872632.9 0 -1872632.9 4877987.7 403.99062 194.27136 128.12888 157.60605 -10.095949 18.354685 989 324576 0 242.13024 -1872632.9 0 -1872632.9 4877987.7 403.99059 194.2713 128.12884 157.60601 -10.095939 18.354662 990 324576 0 242.13009 -1872632.9 0 -1872632.9 4877987.7 403.99045 194.27113 128.1287 157.60594 -10.095859 18.354644 991 324576 0 242.12955 -1872632.9 0 -1872632.9 4877987.7 403.98999 194.27048 128.12817 157.60569 -10.095736 18.354632 992 324576 0 242.12895 -1872632.9 0 -1872632.9 4877987.7 403.98955 194.26967 128.12763 157.60539 -10.095669 18.354668 993 324576 0 242.12896 -1872632.9 0 -1872632.9 4877987.7 403.98959 194.26963 128.12767 157.6054 -10.095712 18.354702 994 324576 0 242.12905 -1872632.9 0 -1872632.9 4877987.7 403.98973 194.2696 128.12782 157.60552 -10.095877 18.354793 995 324576 0 242.12905 -1872632.9 0 -1872632.9 4877987.7 403.98974 194.2696 128.12781 157.60558 -10.095901 18.354805 996 324576 0 242.12902 -1872632.9 0 -1872632.9 4877987.7 403.98974 194.26956 128.12774 157.60563 -10.095883 18.354805 997 324576 0 242.12894 -1872632.9 0 -1872632.9 4877987.7 403.9897 194.26949 128.12763 157.60567 -10.095876 18.354802 998 324576 0 242.12879 -1872632.9 0 -1872632.9 4877987.7 403.98954 194.26935 128.12746 157.60564 -10.095895 18.354822 999 324576 0 242.12869 -1872632.9 0 -1872632.9 4877987.7 403.98939 194.26921 128.12745 157.60547 -10.095908 18.354896 1000 324576 0 242.12858 -1872632.9 0 -1872632.9 4877987.7 403.98924 194.26908 128.12742 157.60534 -10.095942 18.354941 1001 324576 0 242.12849 -1872632.9 0 -1872632.9 4877987.7 403.98919 194.26899 128.12729 157.60536 -10.095951 18.354894 1002 324576 0 242.12839 -1872632.9 0 -1872632.9 4877987.7 403.98918 194.26887 128.12714 157.60538 -10.095907 18.35486 1003 324576 0 242.12841 -1872632.9 0 -1872632.9 4877987.7 403.98923 194.26884 128.12715 157.60538 -10.095863 18.354892 1004 324576 0 242.12842 -1872632.9 0 -1872632.9 4877987.7 403.98928 194.26884 128.12713 157.60541 -10.095884 18.354896 1005 324576 0 242.1284 -1872632.9 0 -1872632.9 4877987.7 403.9893 194.26882 128.12709 157.60545 -10.095919 18.354876 1006 324576 0 242.12838 -1872632.9 0 -1872632.9 4877987.7 403.98933 194.26876 128.12705 157.60547 -10.095894 18.354869 1007 324576 0 242.12824 -1872632.9 0 -1872632.9 4877987.7 403.98947 194.26852 128.12674 157.60567 -10.095839 18.354796 1008 324576 0 242.12821 -1872632.9 0 -1872632.9 4877987.7 403.98947 194.2685 128.12667 157.60571 -10.095897 18.354786 1009 324576 0 242.12816 -1872632.9 0 -1872632.9 4877987.7 403.98946 194.26842 128.12662 157.60554 -10.095936 18.354877 1010 324576 0 242.12803 -1872632.9 0 -1872632.9 4877987.7 403.98936 194.26825 128.12649 157.60536 -10.095962 18.354947 1011 324576 0 242.12784 -1872632.9 0 -1872632.9 4877987.7 403.98919 194.26806 128.12629 157.60537 -10.095942 18.35489 1012 324576 0 242.12775 -1872632.9 0 -1872632.9 4877987.7 403.98914 194.26793 128.12619 157.60543 -10.095879 18.354846 1013 324576 0 242.12772 -1872632.9 0 -1872632.9 4877987.7 403.98918 194.26787 128.1261 157.60555 -10.095851 18.354822 1014 324576 0 242.12769 -1872632.9 0 -1872632.9 4877987.7 403.98923 194.26782 128.126 157.60568 -10.095864 18.354806 1015 324576 0 242.12769 -1872632.9 0 -1872632.9 4877987.7 403.98923 194.26783 128.126 157.60567 -10.095899 18.354822 1016 324576 0 242.12769 -1872632.9 0 -1872632.9 4877987.7 403.98921 194.26783 128.12602 157.60559 -10.095921 18.354858 1017 324576 0 242.12766 -1872632.9 0 -1872632.9 4877987.7 403.98916 194.26779 128.12602 157.60548 -10.095936 18.354889 1018 324576 0 242.12761 -1872632.9 0 -1872632.9 4877987.7 403.98911 194.26774 128.12598 157.60549 -10.095916 18.354872 1019 324576 0 242.12756 -1872632.9 0 -1872632.9 4877987.7 403.98908 194.26768 128.12592 157.60551 -10.095881 18.354851 1020 324576 0 242.12756 -1872632.9 0 -1872632.9 4877987.7 403.98909 194.26768 128.12591 157.60552 -10.095882 18.354853 1021 324576 0 242.12756 -1872632.9 0 -1872632.9 4877987.7 403.98915 194.26767 128.12587 157.60558 -10.095917 18.354861 1022 324576 0 242.12748 -1872632.9 0 -1872632.9 4877987.7 403.98918 194.26756 128.1257 157.60569 -10.095932 18.354842 1023 324576 0 242.12727 -1872632.9 0 -1872632.9 4877987.7 403.9892 194.26724 128.12536 157.60583 -10.095889 18.354813 1024 324576 0 242.12654 -1872632.9 0 -1872632.9 4877987.7 403.98905 194.2662 128.12438 157.60595 -10.095794 18.35479 1025 324576 0 242.12424 -1872632.9 0 -1872632.9 4877987.7 403.98842 194.26327 128.12103 157.60641 -10.09619 18.354782 1026 324576 0 242.1099 -1872632.9 0 -1872632.9 4877987.7 403.98487 194.24431 128.10052 157.60779 -10.097144 18.355153 1027 324576 0 242.09623 -1872632.9 0 -1872632.9 4877987.7 403.98139 194.22566 128.08164 157.60826 -10.096472 18.355414 1028 324576 0 242.09293 -1872632.9 0 -1872632.9 4877987.7 403.98006 194.22127 128.07746 157.60856 -10.09581 18.355036 1029 324576 0 242.09272 -1872632.9 0 -1872632.9 4877987.7 403.97993 194.22104 128.07718 157.60869 -10.095807 18.35498 1030 324576 0 242.09261 -1872632.9 0 -1872632.9 4877987.7 403.97983 194.22096 128.07705 157.60887 -10.095807 18.354949 1031 324576 0 242.09263 -1872632.9 0 -1872632.9 4877987.7 403.97982 194.22097 128.0771 157.60881 -10.0958 18.355005 1032 324576 0 242.09253 -1872632.9 0 -1872632.9 4877987.7 403.9796 194.22102 128.07697 157.60884 -10.096039 18.355112 1033 324576 0 242.09243 -1872632.9 0 -1872632.9 4877987.7 403.97938 194.22099 128.07693 157.60873 -10.096022 18.355113 1034 324576 0 242.09238 -1872632.9 0 -1872632.9 4877987.7 403.97924 194.22094 128.07695 157.60858 -10.095941 18.355095 1035 324576 0 242.09231 -1872632.9 0 -1872632.9 4877987.7 403.97909 194.2209 128.07694 157.60846 -10.095932 18.35509 1036 324576 0 242.09231 -1872632.9 0 -1872632.9 4877987.7 403.97909 194.2209 128.07694 157.60846 -10.095932 18.35509 Loop time of 4382.7 on 4 procs for 1036 steps with 324576 atoms 99.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1872619.04831946 -1872632.86803692 -1872632.86803692 Force two-norm initial, final = 10.620616 0.0014734565 Force max component initial, final = 0.70722172 0.00013308813 Final line search alpha, max atom move = 0.0078125 1.039751e-06 Iterations, force evaluations = 1036 4539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4228.3 | 4245.4 | 4283.4 | 34.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 92.687 | 130.6 | 147.79 | 193.4 | 2.98 Output | 0.98661 | 0.99251 | 1.0098 | 1.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.752 | | | 0.13 Nlocal: 81144 ave 81888 max 80400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 46062.2 ave 46817 max 45312 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: 1.13602e+07 ave 1.14642e+07 max 1.12564e+07 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 45440928 Ave neighs/atom = 140.00089 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 ghost atom cutoff = 8 binsize = 4, bins = 56 84 17 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 : 1036 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) = 77.99 | 78.23 | 78.45 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 1036 324576 0 242.09231 -1872632.9 0 -1872632.9 4877987.7 403.97909 194.2209 128.07694 157.60846 -10.095932 18.35509 1037 324576 0 -17.168426 -1872632.9 0 -1872632.9 4878426.2 117.33085 -55.823694 -113.01243 156.40181 5.9400261 4.5603902 1038 324576 0 32.704713 -1872633 0 -1872633 4878341.6 24.865003 41.261412 31.987724 145.37216 -62.197646 -38.325761 1039 324576 0 28.424959 -1872633 0 -1872633 4878348.7 -12.086865 47.33527 50.026471 140.43774 -21.83048 -21.381284 1040 324576 0 0.26380292 -1872633 0 -1872633 4878396.4 -32.941478 15.811223 17.921664 135.21842 19.329571 4.7123351 1041 324576 0 -54.793064 -1872633 0 -1872633 4878489.5 -55.754224 -53.655001 -54.969968 111.35302 0.3628249 24.462727 1042 324576 0 47.413414 -1872633 0 -1872633 4878316.5 67.259043 39.686994 35.294206 89.232871 -21.295334 -16.980093 1043 324576 0 71.654902 -1872633 0 -1872633 4878275.4 105.082 58.354987 51.527724 67.921492 11.541874 -22.974866 1044 324576 0 -25.927664 -1872633 0 -1872633 4878440.5 10.526346 -39.93638 -48.372958 47.870527 11.216417 -1.3394848 1045 324576 0 -13.168434 -1872633 0 -1872633 4878418.9 17.501192 -24.478992 -32.527501 43.757705 -10.684232 -0.72537458 1046 324576 0 36.404334 -1872633 0 -1872633 4878335 47.443299 33.708239 28.061463 36.613502 6.6236163 10.738134 1047 324576 0 26.396029 -1872633 0 -1872633 4878351.8 -0.076141184 39.649901 39.614328 22.209486 1.7256931 -0.22867955 1048 324576 0 -11.382471 -1872633 0 -1872633 4878415.8 -32.520999 -1.0521917 -0.57422229 20.039258 -2.6790045 -1.0955206 1049 324576 0 -9.6724716 -1872633 0 -1872633 4878412.9 -12.57208 -8.9236766 -7.5216582 14.041257 10.095276 4.7903517 1050 324576 0 -2.7416065 -1872633 0 -1872633 4878401.2 2.5172233 -6.1561182 -4.5859244 11.175184 3.7052244 2.3681627 1051 324576 0 -0.74268822 -1872633 0 -1872633 4878397.8 3.9452265 -3.7112543 -2.4620369 10.998955 -1.2946614 -0.080672264 1052 324576 0 8.0878669 -1872633 0 -1872633 4878382.8 7.3565577 9.1784873 7.7285557 9.1535503 0.23097918 -2.7706086 1053 324576 0 -0.45419861 -1872633 0 -1872633 4878397.3 -5.0883728 3.4465818 0.27919521 7.1347412 1.4556488 -0.37697505 1054 324576 0 -1.0967544 -1872633 0 -1872633 4878398.4 -5.2489919 2.331577 -0.37284828 6.4823032 -1.4734348 -0.24549752 1055 324576 0 1.2939248 -1872633 0 -1872633 4878394.3 1.2574 1.0635412 1.5608334 3.642344 0.36044602 2.8906752 1056 324576 0 0.45456519 -1872633 0 -1872633 4878395.7 2.2490239 -1.3076479 0.42231956 2.2485788 -0.39702942 0.38176087 1057 324576 0 -0.23905868 -1872633 0 -1872633 4878396.9 1.1181821 -1.5279216 -0.30743651 2.1765819 0.56971945 0.067353094 1058 324576 0 -0.58749791 -1872633 0 -1872633 4878397.5 -0.25560846 -0.76478698 -0.74209829 1.9797883 -0.44315517 -0.89747029 1059 324576 0 -0.15082475 -1872633 0 -1872633 4878396.7 -0.72201781 0.62919721 -0.35965365 1.7468964 -0.15323503 -0.53244705 1060 324576 0 -0.0068126209 -1872633 0 -1872633 4878396.5 -0.47437594 0.63955354 -0.18561545 1.6890109 0.18070037 -0.034033554 1061 324576 0 0.080971814 -1872633 0 -1872633 4878396.4 -0.10219852 0.36852312 -0.023409158 1.5180034 -0.44276697 0.13089648 1062 324576 0 0.090094605 -1872633 0 -1872633 4878396.3 0.40362562 -0.25377718 0.12043537 1.1811051 -0.22549248 0.44255578 1063 324576 0 -0.016784173 -1872633 0 -1872633 4878396.5 0.2701862 -0.32573407 0.0051953441 1.1229772 0.17962216 0.089758448 1064 324576 0 -0.036498668 -1872633 0 -1872633 4878396.6 0.17766973 -0.24744108 -0.039724646 1.0520403 -0.14455036 -0.27043829 1065 324576 0 0.080298733 -1872633 0 -1872633 4878396.4 -0.29266737 0.63696485 -0.10340128 0.47824885 -0.10306023 -0.46823001 1066 324576 0 0.026200328 -1872633 0 -1872633 4878396.4 -0.3531838 0.58137624 -0.14959145 0.40215619 0.10941644 -0.11919157 1067 324576 0 -0.014854724 -1872633 0 -1872633 4878396.5 -0.29455936 0.39613799 -0.1461428 0.37528793 -0.13017665 -0.0020753749 1068 324576 0 -0.019440679 -1872633 0 -1872633 4878396.5 -0.19584291 0.24087191 -0.10335104 0.34728282 -0.0049024111 0.10635809 1069 324576 0 0.028934858 -1872633 0 -1872633 4878396.4 -0.049574034 0.14935153 -0.01297292 0.3135815 -0.0057095125 -0.10957034 1070 324576 0 -0.024228741 -1872633 0 -1872633 4878396.5 0.08715916 -0.17260226 0.012756874 0.22744833 0.10002992 0.0039855216 1071 324576 0 -0.024228741 -1872633 0 -1872633 4878396.5 0.08715916 -0.17260226 0.012756874 0.22744833 0.10002992 0.0039855216 Loop time of 221.207 on 4 procs for 35 steps with 324576 atoms 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1872632.86803693 -1872633.03049652 -1872633.03049652 Force two-norm initial, final = 1474.4596 1.697809 Force max component initial, final = 1229.955 1.5233565 Final line search alpha, max atom move = 4.783833e-09 7.287483e-09 Iterations, force evaluations = 35 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.22 | 211.12 | 215.91 | 26.3 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.4214 | 8.2236 | 14.107 | 133.2 | 3.72 Output | 0.024836 | 0.025084 | 0.025754 | 0.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.841 | | | 0.83 Nlocal: 81144 ave 81672 max 80616 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 45641 ave 46261 max 44968 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: 1.136e+07 ave 1.14342e+07 max 1.12857e+07 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 45439968 Ave neighs/atom = 139.99793 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 1:16:52