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 (201.51157 305.3289 60.938555) with tilt (0 -0.41959786 0) 2 by 2 by 1 MPI processor grid reading atoms ... 249480 atoms reading velocities ... 249480 velocities read_data CPU = 3.019 seconds Changing box ... triclinic box = (0 0 0) to (201.51157 305.3289 60.938555) with tilt (0 -0.41959786 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_912978207512_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 63 94 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) = 44.09 | 44.21 | 44.47 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 249480 0 321.47141 -1439328 0 -1439328 3749385.1 533.92355 265.82137 164.66931 218.32749 -14.098773 18.548148 1 249480 0 322.21273 -1439333.1 0 -1439333.1 3749385.1 524.16312 266.47221 176.00285 203.67649 -12.888807 18.413278 2 249480 0 317.07918 -1439336.6 0 -1439336.6 3749385.1 515.76517 260.22137 175.251 200.87103 -13.547457 19.716031 3 249480 0 316.96262 -1439338.2 0 -1439338.2 3749385.1 511.15286 260.62687 179.10814 193.78572 -12.775 19.427197 4 249480 0 312.6651 -1439339.7 0 -1439339.7 3749385.1 505.31105 256.56398 176.12025 191.98256 -12.031998 19.706287 5 249480 0 311.43211 -1439340.3 0 -1439340.3 3749385.1 501.55523 255.98558 176.75552 188.14246 -11.286811 19.470808 6 249480 0 311.54823 -1439340.8 0 -1439340.8 3749385.1 500.4632 256.28863 177.89286 186.51813 -11.35418 19.575464 7 249480 0 310.97818 -1439341.2 0 -1439341.2 3749385.1 500.29053 255.51798 177.12604 188.05987 -12.078378 20.269675 8 249480 0 310.57976 -1439341.5 0 -1439341.5 3749385.1 500.16122 255.18265 176.39541 188.35025 -11.808399 20.128575 9 249480 0 308.62479 -1439341.9 0 -1439341.9 3749385.1 498.8506 253.11621 173.90756 189.90835 -11.817325 20.296011 10 249480 0 306.83017 -1439342.4 0 -1439342.4 3749385.1 494.67373 251.7491 174.06769 187.03161 -11.407496 20.396077 11 249480 0 306.12183 -1439342.6 0 -1439342.6 3749385.1 493.19213 251.09881 174.07453 185.8395 -11.659584 20.744915 12 249480 0 305.14156 -1439342.8 0 -1439342.8 3749385.1 491.43729 250.30888 173.6785 184.77188 -12.071126 21.07935 13 249480 0 304.714 -1439342.9 0 -1439342.9 3749385.1 490.4701 249.94934 173.72254 183.93471 -11.907729 21.002922 14 249480 0 304.38286 -1439343 0 -1439343 3749385.1 490.81715 249.40287 172.92856 184.83302 -11.62501 20.778147 15 249480 0 304.16228 -1439343.1 0 -1439343.1 3749385.1 491.15883 248.94293 172.38508 185.63059 -11.406762 20.478051 16 249480 0 304.10651 -1439343.2 0 -1439343.2 3749385.1 491.34496 248.72704 172.24752 186.04611 -11.856769 20.72161 17 249480 0 304.13889 -1439343.2 0 -1439343.2 3749385.1 491.30963 248.6926 172.41443 185.83268 -11.996654 20.796422 18 249480 0 303.60167 -1439343.3 0 -1439343.3 3749385.1 490.77245 248.14717 171.8854 185.8136 -11.741114 20.617096 19 249480 0 303.25745 -1439343.3 0 -1439343.3 3749385.1 489.88468 247.88375 172.00392 185.02264 -11.44215 20.456809 20 249480 0 302.94083 -1439343.4 0 -1439343.4 3749385.1 489.47753 247.57823 171.76674 184.95725 -11.68249 20.665932 21 249480 0 302.97943 -1439343.4 0 -1439343.4 3749385.1 489.41454 247.59446 171.92931 184.80777 -11.906459 20.839404 22 249480 0 302.51376 -1439343.5 0 -1439343.5 3749385.1 489.22371 247.05699 171.26059 185.38251 -12.025381 20.959288 23 249480 0 302.10802 -1439343.6 0 -1439343.6 3749385.1 488.72435 246.69393 170.90579 185.27692 -11.776024 20.781273 24 249480 0 301.12439 -1439343.7 0 -1439343.7 3749385.1 488.0716 245.68421 169.61735 185.6839 -11.48513 20.585855 25 249480 0 300.24314 -1439343.8 0 -1439343.8 3749385.1 487.22319 244.71692 168.78931 185.68596 -11.747583 20.824774 26 249480 0 299.983 -1439343.9 0 -1439343.9 3749385.1 486.33432 244.52919 169.0855 184.76834 -11.993045 21.029103 27 249480 0 299.76626 -1439343.9 0 -1439343.9 3749385.1 486.04208 244.35285 168.90386 184.67882 -11.990281 21.033696 28 249480 0 299.60475 -1439343.9 0 -1439343.9 3749385.1 485.98988 244.17277 168.6516 184.73666 -11.841753 20.927199 29 249480 0 299.44789 -1439344 0 -1439344 3749385.1 485.82872 244.00766 168.5073 184.71073 -11.842592 20.918687 30 249480 0 299.40786 -1439344 0 -1439344 3749385.1 485.62289 243.95532 168.64538 184.52256 -11.970215 21.026062 31 249480 0 299.41113 -1439344 0 -1439344 3749385.1 485.65393 243.93623 168.64322 184.49 -11.993485 21.025142 32 249480 0 299.16412 -1439344 0 -1439344 3749385.1 485.62391 243.6671 168.20135 184.83016 -11.979854 20.995209 33 249480 0 299.03369 -1439344 0 -1439344 3749385.1 485.4316 243.53692 168.13254 184.75119 -11.783248 20.844481 34 249480 0 298.88347 -1439344.1 0 -1439344.1 3749385.1 485.31931 243.35498 167.97612 184.80406 -11.765561 20.839849 35 249480 0 298.6214 -1439344.1 0 -1439344.1 3749385.1 485.2474 243.08497 167.53185 185.1183 -12.077172 21.063659 36 249480 0 298.56788 -1439344.2 0 -1439344.2 3749385.1 484.79671 243.10887 167.79804 184.49103 -12.235614 21.217275 37 249480 0 298.23073 -1439344.2 0 -1439344.2 3749385.1 484.4331 242.775 167.48409 184.441 -12.136969 21.17747 38 249480 0 298.02911 -1439344.2 0 -1439344.2 3749385.1 484.30243 242.56296 167.22194 184.55628 -12.039375 21.093623 39 249480 0 298.00247 -1439344.2 0 -1439344.2 3749385.1 484.20373 242.52988 167.27381 184.43298 -11.885221 20.979902 40 249480 0 297.90466 -1439344.2 0 -1439344.2 3749385.1 484.18634 242.41222 167.11542 184.56636 -11.873579 20.962586 41 249480 0 297.95101 -1439344.2 0 -1439344.2 3749385.1 484.2622 242.45064 167.1402 184.62839 -11.995271 21.04419 42 249480 0 298.00812 -1439344.2 0 -1439344.2 3749385.1 484.32928 242.49393 167.20115 184.6401 -12.057961 21.097149 43 249480 0 297.78969 -1439344.3 0 -1439344.3 3749385.1 484.21152 242.26267 166.89488 184.76525 -11.950967 21.009926 44 249480 0 297.65574 -1439344.3 0 -1439344.3 3749385.1 484.07691 242.11289 166.77743 184.74084 -11.85884 20.939933 45 249480 0 297.61959 -1439344.3 0 -1439344.3 3749385.1 484.01184 242.07587 166.77106 184.70593 -11.979521 21.02673 46 249480 0 297.63621 -1439344.3 0 -1439344.3 3749385.1 483.9877 242.10092 166.82 184.6019 -11.983643 21.019853 47 249480 0 297.52838 -1439344.3 0 -1439344.3 3749385.1 483.94052 241.98934 166.65528 184.6347 -12.030004 21.047829 48 249480 0 297.09747 -1439344.3 0 -1439344.3 3749385.1 483.7036 241.52206 166.06676 184.92539 -12.13224 21.139087 49 249480 0 296.92192 -1439344.4 0 -1439344.4 3749385.1 483.25473 241.37963 166.13141 184.55095 -11.916136 21.006495 50 249480 0 296.65561 -1439344.4 0 -1439344.4 3749385.1 483.00625 241.12845 165.83213 184.55847 -11.836175 20.959472 51 249480 0 296.59333 -1439344.4 0 -1439344.4 3749385.1 483.10075 241.05465 165.6246 184.72957 -11.96891 21.04537 52 249480 0 296.67663 -1439344.4 0 -1439344.4 3749385.1 483.08806 241.14355 165.79828 184.58192 -12.000116 21.068635 53 249480 0 296.63055 -1439344.4 0 -1439344.4 3749385.1 483.02886 241.08483 165.77796 184.61308 -12.055554 21.115187 54 249480 0 296.57785 -1439344.4 0 -1439344.4 3749385.1 482.87311 241.03242 165.828 184.45531 -11.986115 21.064933 55 249480 0 296.40254 -1439344.4 0 -1439344.4 3749385.1 482.75403 240.84973 165.60385 184.53726 -11.950215 21.044716 56 249480 0 296.37323 -1439344.4 0 -1439344.4 3749385.1 482.75122 240.82299 165.54548 184.59155 -11.993119 21.080351 57 249480 0 296.41152 -1439344.4 0 -1439344.4 3749385.1 482.74296 240.8731 165.61851 184.51131 -12.006819 21.090331 58 249480 0 296.37513 -1439344.4 0 -1439344.4 3749385.1 482.75081 240.83596 165.53861 184.55897 -12.008737 21.090347 59 249480 0 296.36897 -1439344.5 0 -1439344.5 3749385.1 482.66497 240.85541 165.58652 184.42027 -11.964041 21.060793 60 249480 0 296.25391 -1439344.5 0 -1439344.5 3749385.1 482.62623 240.73981 165.39569 184.53954 -12.024844 21.109131 61 249480 0 296.15494 -1439344.5 0 -1439344.5 3749385.1 482.47577 240.65521 165.33384 184.41408 -12.117204 21.172597 62 249480 0 296.02696 -1439344.5 0 -1439344.5 3749385.1 482.35622 240.52838 165.19627 184.38861 -11.996919 21.072315 63 249480 0 295.59626 -1439344.5 0 -1439344.5 3749385.1 482.24911 240.05625 164.48342 184.83416 -11.934139 21.008106 64 249480 0 295.40585 -1439344.6 0 -1439344.6 3749385.1 482.12569 239.84359 164.24826 184.90789 -11.952908 21.018006 65 249480 0 295.4219 -1439344.6 0 -1439344.6 3749385.1 482.06513 239.85801 164.34257 184.78472 -11.981444 21.039602 66 249480 0 295.34075 -1439344.6 0 -1439344.6 3749385.1 482.04018 239.76455 164.21753 184.86598 -12.084784 21.115928 67 249480 0 295.36542 -1439344.6 0 -1439344.6 3749385.1 481.88856 239.80092 164.40676 184.57599 -12.030304 21.084108 68 249480 0 295.24336 -1439344.6 0 -1439344.6 3749385.1 481.78071 239.67268 164.2767 184.59225 -12.026648 21.086694 69 249480 0 295.15752 -1439344.6 0 -1439344.6 3749385.1 481.77372 239.57444 164.12441 184.72074 -12.051321 21.102621 70 249480 0 295.1674 -1439344.6 0 -1439344.6 3749385.1 481.71709 239.58129 164.20383 184.62419 -11.987163 21.056662 71 249480 0 295.11399 -1439344.6 0 -1439344.6 3749385.1 481.71286 239.52071 164.10839 184.71006 -12.009712 21.073408 72 249480 0 295.11959 -1439344.6 0 -1439344.6 3749385.1 481.68182 239.54276 164.13418 184.64841 -12.065836 21.11757 73 249480 0 295.02378 -1439344.6 0 -1439344.6 3749385.1 481.58651 239.46033 164.02449 184.63291 -12.079971 21.142509 74 249480 0 294.76716 -1439344.7 0 -1439344.7 3749385.1 481.19022 239.24007 163.8712 184.38989 -11.994415 21.103721 75 249480 0 294.52724 -1439344.7 0 -1439344.7 3749385.1 480.91648 239.0198 163.64543 184.31958 -11.970844 21.113711 76 249480 0 294.54493 -1439344.7 0 -1439344.7 3749385.1 480.93224 239.03456 163.66799 184.32067 -12.015205 21.148477 77 249480 0 294.60773 -1439344.7 0 -1439344.7 3749385.1 480.98552 239.08817 163.74949 184.3099 -12.073539 21.178904 78 249480 0 294.61094 -1439344.7 0 -1439344.7 3749385.1 481.03658 239.06986 163.72639 184.38709 -12.10216 21.195448 79 249480 0 294.56881 -1439344.7 0 -1439344.7 3749385.1 481.00166 239.02246 163.68232 184.39858 -12.050458 21.162899 80 249480 0 294.53753 -1439344.7 0 -1439344.7 3749385.1 480.96596 238.98882 163.6578 184.38815 -12.006634 21.127621 81 249480 0 294.48135 -1439344.7 0 -1439344.7 3749385.1 481.02717 238.91144 163.50546 184.53985 -12.019388 21.132416 82 249480 0 294.5888 -1439344.7 0 -1439344.7 3749385.1 481.1052 239.00974 163.65145 184.454 -12.042537 21.132474 83 249480 0 294.5618 -1439344.7 0 -1439344.7 3749385.1 481.16117 238.9518 163.57243 184.57978 -12.116117 21.169419 84 249480 0 294.52244 -1439344.7 0 -1439344.7 3749385.1 481.14648 238.88462 163.53622 184.59405 -12.026952 21.103604 85 249480 0 294.48532 -1439344.7 0 -1439344.7 3749385.1 481.13713 238.84193 163.47689 184.63425 -12.008913 21.082359 86 249480 0 294.4742 -1439344.7 0 -1439344.7 3749385.1 481.14499 238.84432 163.43328 184.67855 -12.077703 21.133136 87 249480 0 294.50918 -1439344.7 0 -1439344.7 3749385.1 481.10605 238.90203 163.51946 184.55882 -12.074988 21.141952 88 249480 0 294.37894 -1439344.7 0 -1439344.7 3749385.1 481.01374 238.77709 163.34598 184.62713 -12.071261 21.146675 89 249480 0 294.32564 -1439344.7 0 -1439344.7 3749385.1 480.82705 238.74912 163.40073 184.44395 -12.004861 21.111182 90 249480 0 294.24734 -1439344.7 0 -1439344.7 3749385.1 480.69101 238.68807 163.36294 184.37064 -11.977793 21.104865 91 249480 0 294.22365 -1439344.7 0 -1439344.7 3749385.1 480.74907 238.65544 163.26644 184.48615 -12.034642 21.143164 92 249480 0 294.26251 -1439344.7 0 -1439344.7 3749385.1 480.78929 238.69341 163.30482 184.47797 -12.069102 21.165108 93 249480 0 294.27515 -1439344.7 0 -1439344.7 3749385.1 480.76312 238.70768 163.35467 184.42326 -12.050457 21.15277 94 249480 0 294.21806 -1439344.7 0 -1439344.7 3749385.1 480.74601 238.63877 163.26941 184.48627 -12.033961 21.140699 95 249480 0 294.20663 -1439344.7 0 -1439344.7 3749385.1 480.76108 238.60476 163.25407 184.47875 -11.988442 21.096072 96 249480 0 294.13331 -1439344.7 0 -1439344.7 3749385.1 480.82413 238.48465 163.09116 184.61312 -11.998721 21.086495 97 249480 0 294.11255 -1439344.7 0 -1439344.7 3749385.1 480.79455 238.46552 163.0776 184.6253 -12.044672 21.123777 98 249480 0 294.16032 -1439344.7 0 -1439344.7 3749385.1 480.74606 238.52881 163.20608 184.48952 -12.073333 21.147618 99 249480 0 294.08211 -1439344.7 0 -1439344.7 3749385.1 480.72208 238.45729 163.06696 184.55399 -12.098297 21.169144 100 249480 0 293.99281 -1439344.8 0 -1439344.8 3749385.1 480.60473 238.39825 162.97544 184.50802 -12.036461 21.133568 101 249480 0 293.96429 -1439344.8 0 -1439344.8 3749385.1 480.53795 238.38294 162.97198 184.46223 -12.017377 21.125634 102 249480 0 293.93245 -1439344.8 0 -1439344.8 3749385.1 480.50698 238.35076 162.93963 184.47648 -12.049339 21.154744 103 249480 0 293.91788 -1439344.8 0 -1439344.8 3749385.1 480.47214 238.33613 162.94536 184.42824 -12.114765 21.210305 104 249480 0 293.71961 -1439344.8 0 -1439344.8 3749385.1 480.29742 238.13229 162.72913 184.46851 -12.148766 21.251902 105 249480 0 293.50864 -1439344.8 0 -1439344.8 3749385.1 479.97375 237.92244 162.62974 184.31218 -12.015231 21.167647 106 249480 0 293.18775 -1439344.8 0 -1439344.8 3749385.1 479.65002 237.5949 162.31833 184.27046 -11.884968 21.080752 107 249480 0 293.06473 -1439344.8 0 -1439344.8 3749385.1 479.5951 237.46704 162.13204 184.28996 -11.991682 21.14916 108 249480 0 293.04433 -1439344.8 0 -1439344.8 3749385.1 479.55772 237.45255 162.12273 184.16751 -12.231023 21.308186 109 249480 0 292.86741 -1439344.9 0 -1439344.9 3749385.1 479.4128 237.27296 161.91647 184.19755 -12.24629 21.318034 110 249480 0 292.63328 -1439344.9 0 -1439344.9 3749385.1 479.2966 237.0348 161.56844 184.35015 -11.988098 21.132102 111 249480 0 292.59696 -1439344.9 0 -1439344.9 3749385.1 479.28677 236.99238 161.51175 184.38442 -11.946704 21.101565 112 249480 0 292.70551 -1439344.9 0 -1439344.9 3749385.1 479.3577 237.09265 161.66619 184.34816 -12.117116 21.225497 113 249480 0 292.72971 -1439344.9 0 -1439344.9 3749385.1 479.37448 237.11621 161.69844 184.33904 -12.146778 21.247446 114 249480 0 292.64948 -1439344.9 0 -1439344.9 3749385.1 479.33185 237.03144 161.58514 184.38348 -12.055164 21.180711 115 249480 0 292.61571 -1439344.9 0 -1439344.9 3749385.1 479.31386 236.99145 161.54181 184.40258 -12.020742 21.155157 116 249480 0 292.64011 -1439344.9 0 -1439344.9 3749385.1 479.3339 237.00877 161.57764 184.39687 -12.054431 21.178947 117 249480 0 292.67398 -1439344.9 0 -1439344.9 3749385.1 479.38651 237.03878 161.59663 184.41677 -12.101857 21.211059 118 249480 0 292.70228 -1439344.9 0 -1439344.9 3749385.1 479.47156 237.05847 161.5768 184.46925 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184.13727 -12.075703 21.288792 928 249480 0 283.46696 -1439345.6 0 -1439345.6 3749385.1 474.15362 225.83144 150.41582 184.13757 -12.075606 21.28882 929 249480 0 283.46605 -1439345.6 0 -1439345.6 3749385.1 474.15335 225.83035 150.41447 184.1379 -12.075609 21.288923 930 249480 0 283.46512 -1439345.6 0 -1439345.6 3749385.1 474.15303 225.82924 150.41308 184.13793 -12.075756 21.289096 931 249480 0 283.46325 -1439345.6 0 -1439345.6 3749385.1 474.15214 225.82715 150.41048 184.13761 -12.075619 21.289149 932 249480 0 283.46268 -1439345.6 0 -1439345.6 3749385.1 474.15174 225.82644 150.40985 184.13747 -12.075497 21.289099 933 249480 0 283.46205 -1439345.6 0 -1439345.6 3749385.1 474.15123 225.82544 150.40947 184.13719 -12.075518 21.289081 934 249480 0 283.46185 -1439345.6 0 -1439345.6 3749385.1 474.15119 225.82502 150.40934 184.13709 -12.075552 21.289053 935 249480 0 283.46166 -1439345.6 0 -1439345.6 3749385.1 474.15204 225.82455 150.4084 184.13783 -12.075604 21.288942 936 249480 0 283.46147 -1439345.6 0 -1439345.6 3749385.1 474.15221 225.82423 150.40797 184.13814 -12.075731 21.288963 937 249480 0 283.46133 -1439345.6 0 -1439345.6 3749385.1 474.15192 225.82396 150.40811 184.13786 -12.075685 21.288897 938 249480 0 283.46125 -1439345.6 0 -1439345.6 3749385.1 474.15184 225.82379 150.40811 184.13776 -12.075661 21.288868 939 249480 0 283.46122 -1439345.6 0 -1439345.6 3749385.1 474.15192 225.82375 150.408 184.13782 -12.07568 21.288872 940 249480 0 283.46123 -1439345.6 0 -1439345.6 3749385.1 474.15196 225.82376 150.40797 184.13784 -12.07568 21.288869 941 249480 0 283.46123 -1439345.6 0 -1439345.6 3749385.1 474.15196 225.82376 150.40797 184.13784 -12.07568 21.288869 Loop time of 1169.47 on 4 procs for 941 steps with 249480 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 = -1439328.02689234 -1439345.63032368 -1439345.63032368 Force two-norm initial, final = 14.272258 0.0006474388 Force max component initial, final = 1.3208435 2.8141634e-05 Final line search alpha, max atom move = 0.015625 4.3971304e-07 Iterations, force evaluations = 941 4112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1120.3 | 1129.5 | 1142.7 | 27.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 22.558 | 35.623 | 44.681 | 149.9 | 3.05 Output | 0.60762 | 0.62052 | 0.65764 | 2.7 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.739 | | | 0.32 Nlocal: 62370 ave 62986 max 61754 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 30169 ave 30783 max 29557 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: 4.86445e+06 ave 4.91262e+06 max 4.81635e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 19457812 Ave neighs/atom = 77.993474 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 63 94 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 : 941 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) = 44.34 | 44.37 | 44.39 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 941 249480 0 283.46123 -1439345.6 0 -1439345.6 3749385.1 474.15196 225.82376 150.40797 184.13784 -12.07568 21.288869 942 249480 0 24.804541 -1439345.7 0 -1439345.7 3749721.3 187.94177 -23.371897 -90.156246 183.0007 4.4578201 7.8962089 943 249480 0 -89.461159 -1439345.7 0 -1439345.7 3749869.7 -43.485948 -97.872203 -127.02533 174.87957 -36.894194 -31.274557 944 249480 0 -40.938051 -1439345.7 0 -1439345.7 3749806.5 -25.997479 -39.436573 -57.380102 169.60599 11.379286 -6.8954073 945 249480 0 34.559431 -1439345.7 0 -1439345.7 3749708.3 43.700752 36.744517 23.233023 160.87288 -15.440872 -0.44009386 946 249480 0 38.105217 -1439345.8 0 -1439345.8 3749703.6 33.457036 39.9574 40.901216 124.39769 45.809147 35.998211 947 249480 0 4.8244539 -1439345.8 0 -1439345.8 3749746.8 -10.611059 6.036847 19.047574 87.563373 19.008314 23.878577 948 249480 0 2.0780951 -1439345.8 0 -1439345.8 3749750.3 -11.57517 3.1641451 14.64531 85.851436 -2.038019 8.3350849 949 249480 0 -5.8696439 -1439345.8 0 -1439345.8 3749760.7 -9.236061 -5.5300588 -2.8428119 74.552634 6.8476076 -16.665619 950 249480 0 5.1564063 -1439345.8 0 -1439345.8 3749746.3 17.778261 4.3821544 -6.6911964 52.485213 -15.986216 -3.9435875 951 249480 0 3.8906575 -1439345.8 0 -1439345.8 3749747.9 21.018965 2.8148048 -12.161798 41.99247 6.9300047 11.335687 952 249480 0 -20.722128 -1439345.8 0 -1439345.8 3749779.9 -1.4675796 -21.801434 -38.897369 2.8898269 10.298343 -2.265221 953 249480 0 -4.5603302 -1439345.8 0 -1439345.8 3749758.8 12.176352 -5.4623571 -20.394986 -1.5301625 -5.7473647 -5.3996711 954 249480 0 8.277112 -1439345.8 0 -1439345.8 3749742.1 20.968611 7.6278499 -3.7651254 -3.2994719 -2.8831791 -0.24480236 955 249480 0 -2.3518682 -1439345.8 0 -1439345.8 3749755.9 7.6539466 -2.8537075 -11.855844 -2.7392383 3.7105484 1.3083986 956 249480 0 -7.5599992 -1439345.8 0 -1439345.8 3749762.7 -1.0853659 -7.8677451 -13.726887 -1.9801877 1.6188826 -0.037576022 957 249480 0 -0.11834465 -1439345.8 0 -1439345.8 3749753 5.3334662 -0.37220439 -5.3162958 -1.7488416 -1.1767165 -0.55542781 958 249480 0 2.818567 -1439345.8 0 -1439345.8 3749749.2 6.4593623 2.656572 -0.66023336 -1.3460709 1.2509171 0.6774397 959 249480 0 0.56671799 -1439345.8 0 -1439345.8 3749752.1 0.18668166 0.60454732 0.90892499 -0.42781875 -0.54689176 0.096391396 960 249480 0 0.11634857 -1439345.8 0 -1439345.8 3749752.7 -0.46860896 0.16213359 0.65552109 -0.37205837 -0.11969701 0.12114861 961 249480 0 -0.033541839 -1439345.8 0 -1439345.8 3749752.9 -0.50123129 0.0018055973 0.39880017 -0.37675669 0.12789858 0.03852637 962 249480 0 -0.066057929 -1439345.8 0 -1439345.8 3749753 -0.39602123 -0.042638471 0.24048592 -0.37972023 -0.015599565 -0.087152367 963 249480 0 0.15586401 -1439345.8 0 -1439345.8 3749752.7 0.052338414 0.16058011 0.2546735 -0.37138645 0.077602474 0.15746254 964 249480 0 0.11222705 -1439345.8 0 -1439345.8 3749752.7 0.1403686 0.10644747 0.089865072 -0.35793196 -0.036826658 0.11700801 965 249480 0 -0.012055523 -1439345.8 0 -1439345.8 3749752.9 0.019213095 -0.017573564 -0.037806099 -0.34393462 0.0047590806 0.017442812 966 249480 0 0.032846942 -1439345.8 0 -1439345.8 3749752.8 0.037788655 0.031005622 0.029746548 -0.30163048 -0.036119585 -0.045489653 967 249480 0 0.015674982 -1439345.8 0 -1439345.8 3749752.9 0.01050103 0.015186528 0.021337388 -0.28117918 0.016501715 -0.01586459 968 249480 0 0.015674982 -1439345.8 0 -1439345.8 3749752.9 0.01050103 0.015186528 0.021337388 -0.28117918 0.016501715 -0.01586459 Loop time of 49.7185 on 4 procs for 27 steps with 249480 atoms 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1439345.63032367 -1439345.8015638 -1439345.8015638 Force two-norm initial, final = 1327.5758 0.49657701 Force max component initial, final = 1109.602 0.43431967 Final line search alpha, max atom move = 2.0965715e-08 9.1058223e-09 Iterations, force evaluations = 27 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.173 | 46.701 | 47.902 | 16.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.72892 | 1.9309 | 3.4592 | 78.8 | 3.88 Output | 0.014332 | 0.014498 | 0.014974 | 0.2 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072 | | | 2.16 Nlocal: 62370 ave 62810 max 61930 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 30168.8 ave 30656 max 29688 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: 4.86424e+06 ave 4.89885e+06 max 4.82964e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 19456976 Ave neighs/atom = 77.990123 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:20:24