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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 2 Aug 2023 # Reading data file ... triclinic box = (0 0 0) to (176.8583 263.27176 53.738566) with tilt (0 -0.40897135 0) 1 by 2 by 1 MPI processor grid reading atoms ... 182400 atoms reading velocities ... 182400 velocities read_data CPU = 2.077 seconds Changing box ... triclinic box = (0 0 0) to (176.8583 263.27176 53.738566) with tilt (0 -0.40897135 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/SM_306597220004_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 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 41 60 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 104.4 | 104.4 | 104.4 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 182400 0 246.23973 -1048549.3 0 -1048549.3 2502164.1 877.51201 421.70745 -560.50028 266.741 -9.35981 0.42831447 1 182400 0 239.51834 -1048550.9 0 -1048550.9 2502164.1 870.58923 409.71978 -561.754 270.87272 -10.43005 0.56620704 2 182400 0 223.23046 -1048552.8 0 -1048552.8 2502164.1 860.37629 381.8621 -572.54702 288.81084 -12.487969 0.47185077 3 182400 0 220.28445 -1048554.2 0 -1048554.2 2502164.1 854.34196 360.16048 -553.64909 301.56114 -13.520456 0.61136368 4 182400 0 221.3197 -1048555.4 0 -1048555.4 2502164.1 853.67899 353.08716 -542.80706 305.32377 -14.520754 1.0166397 5 182400 0 222.14891 -1048556 0 -1048556 2502164.1 851.97682 348.47301 -534.0031 306.49967 -15.557436 0.83132524 6 182400 0 220.49656 -1048556.5 0 -1048556.5 2502164.1 851.99873 344.25551 -534.76457 308.85208 -16.265421 1.3221813 7 182400 0 217.40463 -1048556.8 0 -1048556.8 2502164.1 850.73598 339.32005 -537.84216 310.98067 -16.836243 1.9283439 8 182400 0 215.1202 -1048557 0 -1048557 2502164.1 849.08099 334.03476 -537.75514 312.32293 -17.419191 2.4195027 9 182400 0 206.00128 -1048557.5 0 -1048557.5 2502164.1 848.798 314.60391 -545.39807 318.95192 -20.500086 6.5496124 10 182400 0 198.47813 -1048557.8 0 -1048557.8 2502164.1 848.06738 293.79074 -546.42374 325.45383 -24.155423 10.8027 11 182400 0 195.59273 -1048558.7 0 -1048558.7 2502164.1 844.26875 279.59907 -537.08964 328.20287 -27.23759 11.813466 12 182400 0 191.4268 -1048559.6 0 -1048559.6 2502164.1 846.03201 258.61977 -530.37138 333.01478 -33.846811 10.555746 13 182400 0 187.54114 -1048560.1 0 -1048560.1 2502164.1 847.40271 247.3572 -532.13649 337.16506 -37.680576 9.4338382 14 182400 0 184.39637 -1048560.5 0 -1048560.5 2502164.1 846.68144 239.40487 -532.89721 339.43278 -39.447872 8.4253338 15 182400 0 181.99593 -1048560.7 0 -1048560.7 2502164.1 847.44914 231.90707 -533.36841 341.55768 -41.569776 7.4771129 16 182400 0 179.85272 -1048561 0 -1048561 2502164.1 849.74515 217.74866 -527.93563 344.18071 -45.559133 5.5585696 17 182400 0 174.86299 -1048561.6 0 -1048561.6 2502164.1 855.65029 188.60621 -519.66753 352.65471 -50.485049 2.279928 18 182400 0 169.63824 -1048562.3 0 -1048562.3 2502164.1 858.44064 170.83959 -520.36552 359.20697 -51.26141 1.1217363 19 182400 0 168.68835 -1048562.5 0 -1048562.5 2502164.1 859.30172 167.09995 -520.33661 359.22963 -51.380993 1.3602637 20 182400 0 167.37845 -1048562.8 0 -1048562.8 2502164.1 862.30436 160.00304 -520.17204 358.79023 -50.969146 2.5470389 21 182400 0 164.85027 -1048563.2 0 -1048563.2 2502164.1 867.70058 146.54921 -519.69897 359.68121 -48.585518 6.012009 22 182400 0 161.44935 -1048563.6 0 -1048563.6 2502164.1 873.67315 129.95778 -519.28289 363.69552 -43.45469 11.228291 23 182400 0 157.21486 -1048564 0 -1048564 2502164.1 880.1589 104.36149 -512.87582 371.69651 -34.08388 18.978919 24 182400 0 151.62764 -1048564.5 0 -1048564.5 2502164.1 887.70478 70.709408 -503.53126 383.75178 -21.22424 27.673426 25 182400 0 139.46383 -1048565.4 0 -1048565.4 2502164.1 899.23869 8.3554254 -489.20263 408.06948 -6.5500443 36.852764 26 182400 0 128.23272 -1048566.5 0 -1048566.5 2502164.1 912.05995 -50.058789 -477.30299 434.68442 1.1642426 41.08953 27 182400 0 126.02264 -1048566.7 0 -1048566.7 2502164.1 915.09528 -62.977215 -474.05014 441.84413 1.5313309 41.154155 28 182400 0 125.19162 -1048567.2 0 -1048567.2 2502164.1 915.40329 -65.469786 -474.35865 441.05813 1.3406505 41.058987 29 182400 0 124.48494 -1048567.7 0 -1048567.7 2502164.1 919.41498 -71.213328 -474.74684 439.00042 1.7011301 40.852614 30 182400 0 124.10593 -1048567.9 0 -1048567.9 2502164.1 922.63672 -75.645098 -474.67384 438.19304 1.8794314 40.277971 31 182400 0 123.39647 -1048568.1 0 -1048568.1 2502164.1 930.44135 -85.687226 -474.56473 437.05808 2.5574007 38.553786 32 182400 0 122.97227 -1048568.3 0 -1048568.3 2502164.1 930.97556 -87.530188 -474.52857 437.12992 2.6412486 38.122443 33 182400 0 122.54828 -1048568.4 0 -1048568.4 2502164.1 930.6672 -89.266846 -473.75552 437.50218 2.7360205 37.449623 34 182400 0 121.93708 -1048568.5 0 -1048568.5 2502164.1 930.72269 -92.974501 -471.93695 438.62971 3.2794719 36.231269 35 182400 0 121.08866 -1048568.6 0 -1048568.6 2502164.1 931.39468 -97.327405 -470.80128 440.28428 3.8052255 34.918575 36 182400 0 120.50083 -1048568.7 0 -1048568.7 2502164.1 933.61012 -102.08102 -470.02661 441.78494 4.2343078 33.827283 37 182400 0 119.28439 -1048568.9 0 -1048568.9 2502164.1 938.4125 -112.48967 -468.06967 445.42874 5.4101744 31.550816 38 182400 0 118.19495 -1048569 0 -1048569 2502164.1 940.11151 -118.7804 -466.74628 447.51248 6.271513 30.05116 39 182400 0 117.25672 -1048569.2 0 -1048569.2 2502164.1 940.81975 -123.44338 -465.60622 448.94751 6.5359099 28.543322 40 182400 0 116.60686 -1048569.3 0 -1048569.3 2502164.1 941.39454 -126.8561 -464.71786 449.98362 6.8548496 27.445297 41 182400 0 116.06236 -1048569.3 0 -1048569.3 2502164.1 942.42108 -130.81505 -463.41894 451.31304 7.2891255 26.206026 42 182400 0 115.54774 -1048569.4 0 -1048569.4 2502164.1 943.49166 -134.33908 -462.50935 452.63977 7.5834388 25.482557 43 182400 0 114.93796 -1048569.5 0 -1048569.5 2502164.1 944.96095 -138.15061 -461.99646 454.29406 8.0058025 25.078183 44 182400 0 114.3288 -1048569.6 0 -1048569.6 2502164.1 946.34603 -141.76384 -461.59578 455.98779 8.2143704 24.690775 45 182400 0 113.71494 -1048569.6 0 -1048569.6 2502164.1 947.87893 -146.7593 -459.97481 458.19321 8.0716705 23.767767 46 182400 0 112.38571 -1048569.7 0 -1048569.7 2502164.1 950.47237 -155.96159 -457.35364 462.49229 8.2836634 22.184383 47 182400 0 110.999 -1048569.8 0 -1048569.8 2502164.1 951.85973 -162.4041 -456.45864 465.51592 8.6985164 21.161729 48 182400 0 109.60271 -1048569.9 0 -1048569.9 2502164.1 953.48444 -169.80461 -454.87171 468.84374 8.7551156 19.684747 49 182400 0 108.79629 -1048570 0 -1048570 2502164.1 954.58355 -175.49935 -452.69533 471.14133 8.9747512 18.65231 50 182400 0 108.49819 -1048570.1 0 -1048570.1 2502164.1 955.12767 -177.51369 -452.11942 472.0202 9.2253282 18.482659 51 182400 0 108.19338 -1048570.1 0 -1048570.1 2502164.1 955.55995 -178.48107 -452.49874 472.56936 9.2681417 18.562556 52 182400 0 108.01529 -1048570.1 0 -1048570.1 2502164.1 956.08645 -179.43256 -452.60802 473.01554 9.3153706 18.691685 53 182400 0 108.08763 -1048570.2 0 -1048570.2 2502164.1 956.2165 -179.83266 -452.12096 472.95701 9.3947567 18.740461 54 182400 0 107.94768 -1048570.2 0 -1048570.2 2502164.1 956.59617 -181.34292 -451.41022 473.22311 9.3983605 18.721969 55 182400 0 107.41299 -1048570.2 0 -1048570.2 2502164.1 956.88408 -183.03405 -451.61106 473.99044 9.5127357 18.796882 56 182400 0 106.95906 -1048570.3 0 -1048570.3 2502164.1 957.12902 -184.79983 -451.45201 474.95522 9.5882235 19.047359 57 182400 0 106.18862 -1048570.3 0 -1048570.3 2502164.1 957.90204 -188.87853 -450.45766 477.1728 9.5741692 19.754483 58 182400 0 104.41523 -1048570.4 0 -1048570.4 2502164.1 959.24741 -197.70512 -448.29659 481.40954 9.6590564 21.190014 59 182400 0 100.16478 -1048570.8 0 -1048570.8 2502164.1 961.42889 -216.67583 -444.25871 490.38973 9.8137617 23.92129 60 182400 0 98.000605 -1048571 0 -1048571 2502164.1 962.34937 -226.182 -442.16556 494.89615 9.9824696 25.116647 61 182400 0 96.885825 -1048571.1 0 -1048571.1 2502164.1 962.64814 -230.78171 -441.20896 497.07315 9.9113777 25.525916 62 182400 0 96.335262 -1048571.1 0 -1048571.1 2502164.1 962.96119 -232.99619 -440.95922 498.30109 9.8811958 25.695509 63 182400 0 95.718503 -1048571.2 0 -1048571.2 2502164.1 963.37895 -235.61449 -440.60895 499.70291 9.7770921 25.801961 64 182400 0 95.449543 -1048571.2 0 -1048571.2 2502164.1 963.40499 -236.86612 -440.19024 500.11616 9.5866225 25.692735 65 182400 0 95.216132 -1048571.3 0 -1048571.3 2502164.1 963.36155 -237.80659 -439.90657 500.49449 9.4703058 25.535524 66 182400 0 94.874706 -1048571.3 0 -1048571.3 2502164.1 963.1411 -238.83014 -439.68684 501.08525 9.3910922 25.234083 67 182400 0 94.547764 -1048571.3 0 -1048571.3 2502164.1 962.74613 -239.65589 -439.44695 501.59309 9.2551754 24.849054 68 182400 0 94.286982 -1048571.4 0 -1048571.4 2502164.1 962.45445 -240.1716 -439.42191 501.99322 9.1945621 24.538481 69 182400 0 94.243833 -1048571.4 0 -1048571.4 2502164.1 962.40451 -240.14858 -439.52443 501.99355 9.2563435 24.486058 70 182400 0 94.235976 -1048571.4 0 -1048571.4 2502164.1 962.31479 -240.05539 -439.55147 501.94031 9.2683408 24.275474 71 182400 0 94.234128 -1048571.4 0 -1048571.4 2502164.1 962.07609 -239.85274 -439.52097 501.80754 9.2972268 23.767935 72 182400 0 94.087531 -1048571.4 0 -1048571.4 2502164.1 961.26136 -239.08602 -439.91275 501.51191 9.7227086 22.149788 73 182400 0 93.908639 -1048571.5 0 -1048571.5 2502164.1 960.32916 -238.25017 -440.35308 501.10512 10.12483 20.264531 74 182400 0 93.9374 -1048571.5 0 -1048571.5 2502164.1 960.14312 -238.0494 -440.28152 500.84592 10.151737 19.728149 75 182400 0 93.93623 -1048571.5 0 -1048571.5 2502164.1 959.9753 -237.74453 -440.42208 500.56379 10.350521 19.057924 76 182400 0 93.880089 -1048571.5 0 -1048571.5 2502164.1 959.93494 -237.731 -440.56367 500.5673 10.425546 18.9412 77 182400 0 93.875421 -1048571.5 0 -1048571.5 2502164.1 959.91899 -237.78361 -440.50911 500.55876 10.366837 18.902059 78 182400 0 93.836993 -1048571.5 0 -1048571.5 2502164.1 959.89957 -237.84486 -440.54374 500.59118 10.336781 18.846105 79 182400 0 93.785133 -1048571.6 0 -1048571.6 2502164.1 959.81287 -237.93581 -440.52166 500.59467 10.207843 18.726632 80 182400 0 93.771119 -1048571.6 0 -1048571.6 2502164.1 959.69093 -237.93288 -440.4447 500.55874 10.150254 18.711346 81 182400 0 93.708889 -1048571.6 0 -1048571.6 2502164.1 959.48058 -237.82473 -440.52918 500.60684 10.218285 18.75294 82 182400 0 93.675201 -1048571.6 0 -1048571.6 2502164.1 959.32671 -237.76598 -440.53513 500.66022 10.245553 18.715254 83 182400 0 93.631619 -1048571.6 0 -1048571.6 2502164.1 959.09307 -237.72594 -440.47228 500.69907 10.209509 18.579907 84 182400 0 93.510193 -1048571.6 0 -1048571.6 2502164.1 958.84405 -237.69643 -440.61704 500.7486 10.199942 18.34808 85 182400 0 93.306977 -1048571.6 0 -1048571.6 2502164.1 958.21299 -237.51706 -440.77499 500.7611 10.166241 17.708626 86 182400 0 93.007548 -1048571.7 0 -1048571.7 2502164.1 956.86203 -237.13948 -440.6999 500.61102 10.202828 16.48001 87 182400 0 92.149133 -1048571.8 0 -1048571.8 2502164.1 954.38149 -236.5138 -441.42028 500.63608 10.442591 14.151882 88 182400 0 90.53212 -1048571.9 0 -1048571.9 2502164.1 949.76542 -235.19839 -442.97067 500.58928 10.82818 9.420649 89 182400 0 89.20741 -1048572 0 -1048572 2502164.1 945.75612 -234.13573 -443.99815 500.32626 11.151581 5.4465829 90 182400 0 88.737041 -1048572.1 0 -1048572.1 2502164.1 944.59928 -234.31118 -444.07698 499.98148 11.13485 4.3721572 91 182400 0 88.515606 -1048572.2 0 -1048572.2 2502164.1 944.34929 -234.70404 -444.09844 499.86138 11.073054 4.0355868 92 182400 0 88.272238 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-443.72558 500.6359 10.727476 6.3177909 101 182400 0 87.592181 -1048572.4 0 -1048572.4 2502164.1 943.98857 -237.52899 -443.68303 500.86296 10.769652 6.5029406 102 182400 0 87.499471 -1048572.4 0 -1048572.4 2502164.1 943.98667 -237.85689 -443.63136 501.01433 10.72762 6.6523021 103 182400 0 87.375381 -1048572.4 0 -1048572.4 2502164.1 944.03847 -238.33064 -443.58168 501.23596 10.75129 6.9291732 104 182400 0 87.284388 -1048572.4 0 -1048572.4 2502164.1 944.10621 -238.71286 -443.54018 501.3876 10.814654 7.1618076 105 182400 0 87.203845 -1048572.4 0 -1048572.4 2502164.1 944.18462 -239.10447 -443.46862 501.50289 10.787051 7.3435904 106 182400 0 86.757957 -1048572.4 0 -1048572.4 2502164.1 944.76564 -241.32756 -443.16421 502.1917 10.837 8.5274282 107 182400 0 86.221785 -1048572.4 0 -1048572.4 2502164.1 945.47101 -244.04352 -442.76214 503.05745 10.918923 10.028936 108 182400 0 85.966839 -1048572.5 0 -1048572.5 2502164.1 945.6816 -245.22931 -442.55177 503.44063 10.934726 10.707003 109 182400 0 85.945704 -1048572.5 0 -1048572.5 2502164.1 945.64245 -245.26147 -442.54387 503.48991 10.90661 10.750605 110 182400 0 85.914897 -1048572.5 0 -1048572.5 2502164.1 945.57582 -245.27159 -442.55954 503.59118 10.884862 10.825688 111 182400 0 85.880721 -1048572.5 0 -1048572.5 2502164.1 945.47475 -245.29236 -442.54023 503.72555 10.845684 10.914582 112 182400 0 85.74653 -1048572.5 0 -1048572.5 2502164.1 945.0786 -245.40198 -442.43703 504.24775 10.732831 11.259927 113 182400 0 85.66444 -1048572.5 0 -1048572.5 2502164.1 944.92077 -245.55957 -442.36788 504.47318 10.722373 11.396613 114 182400 0 85.578482 -1048572.5 0 -1048572.5 2502164.1 944.82405 -245.83418 -442.25443 504.66187 10.697762 11.486385 115 182400 0 85.429956 -1048572.5 0 -1048572.5 2502164.1 944.86427 -246.48651 -442.0879 504.92793 10.68248 11.63268 116 182400 0 85.142508 -1048572.5 0 -1048572.5 2502164.1 945.18142 -247.86577 -441.88813 505.43913 10.706671 12.003319 117 182400 0 84.506515 -1048572.5 0 -1048572.5 2502164.1 946.09465 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515.59475 9.5615488 26.823487 379 182400 0 74.35721 -1048572.9 0 -1048572.9 2502164.1 936.70337 -271.80696 -441.82478 515.59647 9.5614664 26.825147 380 182400 0 74.355554 -1048572.9 0 -1048572.9 2502164.1 936.70183 -271.81095 -441.82422 515.59837 9.5610249 26.827337 381 182400 0 74.353729 -1048572.9 0 -1048572.9 2502164.1 936.69995 -271.81485 -441.82392 515.60068 9.5606733 26.829907 382 182400 0 74.350661 -1048572.9 0 -1048572.9 2502164.1 936.69647 -271.81958 -441.82491 515.60446 9.5602288 26.833647 383 182400 0 74.342603 -1048572.9 0 -1048572.9 2502164.1 936.68542 -271.83433 -441.82329 515.61451 9.5579059 26.845064 384 182400 0 74.311756 -1048572.9 0 -1048572.9 2502164.1 936.645 -271.89181 -441.81793 515.65338 9.5498705 26.893932 385 182400 0 74.224914 -1048572.9 0 -1048572.9 2502164.1 936.54574 -272.04615 -441.82485 515.75608 9.5326318 27.023581 386 182400 0 74.164589 -1048572.9 0 -1048572.9 2502164.1 936.48403 -272.15775 -441.83252 515.82176 9.5210725 27.113414 387 182400 0 74.052347 -1048572.9 0 -1048572.9 2502164.1 936.3876 -272.37518 -441.85538 515.93526 9.5050179 27.281288 388 182400 0 73.998104 -1048572.9 0 -1048572.9 2502164.1 936.34531 -272.48607 -441.86492 515.98872 9.4985695 27.361526 389 182400 0 73.998284 -1048572.9 0 -1048572.9 2502164.1 936.34869 -272.49104 -441.8628 515.9864 9.4995534 27.358665 390 182400 0 73.99732 -1048572.9 0 -1048572.9 2502164.1 936.35408 -272.49928 -441.86284 515.9825 9.5018748 27.354522 391 182400 0 73.996263 -1048572.9 0 -1048572.9 2502164.1 936.36048 -272.50834 -441.86335 515.97736 9.5043987 27.350779 392 182400 0 73.993621 -1048572.9 0 -1048572.9 2502164.1 936.37452 -272.52668 -441.86698 515.96651 9.5103389 27.343866 393 182400 0 73.993836 -1048572.9 0 -1048572.9 2502164.1 936.37681 -272.52745 -441.86785 515.96519 9.5113455 27.344258 394 182400 0 73.994996 -1048572.9 0 -1048572.9 2502164.1 936.38083 -272.528 -441.86784 515.96272 9.5127877 27.345689 395 182400 0 73.994991 -1048572.9 0 -1048572.9 2502164.1 936.38152 -272.52861 -441.86794 515.9623 9.5130862 27.345933 396 182400 0 73.99447 -1048572.9 0 -1048572.9 2502164.1 936.38597 -272.53301 -441.86956 515.96035 9.5154239 27.347548 397 182400 0 73.994351 -1048572.9 0 -1048572.9 2502164.1 936.38814 -272.5357 -441.86938 515.95901 9.5164483 27.348233 398 182400 0 73.994302 -1048572.9 0 -1048572.9 2502164.1 936.38835 -272.53686 -441.86858 515.95867 9.5164832 27.34817 399 182400 0 73.993736 -1048572.9 0 -1048572.9 2502164.1 936.38905 -272.53913 -441.86871 515.95883 9.5169088 27.348466 400 182400 0 73.993736 -1048572.9 0 -1048572.9 2502164.1 936.38905 -272.53913 -441.86871 515.95883 9.5169088 27.348466 Loop time of 810.154 on 2 procs for 400 steps with 182400 atoms 86.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1048549.25992647 -1048572.92667243 -1048572.92667243 Force two-norm initial, final = 7.3838841 0.0046824809 Force max component initial, final = 0.56701887 8.1468546e-05 Final line search alpha, max atom move = 0.00390625 3.1823651e-07 Iterations, force evaluations = 400 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 766.38 | 770.4 | 774.41 | 14.5 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 32.243 | 36.169 | 40.095 | 65.3 | 4.46 Output | 0.3315 | 0.34274 | 0.35397 | 1.9 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.247 | | | 0.40 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 61991.5 ave 61994 max 61989 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 9.13385e+06 ave 9.13684e+06 max 9.13086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 18267700 Ave neighs/atom = 100.15186 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 400 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) = 104.4 | 104.4 | 104.4 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 400 182400 0 73.993736 -1048572.9 0 -1048572.9 2502164.1 936.38905 -272.53913 -441.86871 515.95883 9.5169088 27.348466 401 182400 0 10.241157 -1048573.1 0 -1048573.1 2502223.4 563.18393 -192.62478 -339.83568 536.17772 -35.677425 -35.665174 402 182400 0 -4.5124712 -1048573.2 0 -1048573.2 2502237 224.04594 -67.685382 -169.89797 535.07513 205.19091 134.63538 403 182400 0 -14.28718 -1048573.3 0 -1048573.3 2502245.8 -104.7119 56.966845 4.8835175 521.08746 -135.04727 -32.417799 404 182400 0 -14.267742 -1048573.3 0 -1048573.3 2502245.7 -235.21415 107.42175 84.989181 500.01392 -106.67514 -38.242818 405 182400 0 -8.8336253 -1048573.3 0 -1048573.3 2502240.6 -189.75048 90.258117 72.99149 478.87361 73.079124 40.769855 406 182400 0 18.046284 -1048573.4 0 -1048573.4 2502215.3 73.304605 -11.328129 -7.8376248 351.61653 74.115394 0.37296637 407 182400 0 13.076431 -1048573.4 0 -1048573.4 2502220 64.63671 -12.615658 -12.791758 344.73756 -12.120795 -22.796779 408 182400 0 -34.486155 -1048573.4 0 -1048573.4 2502264.1 -35.216255 -17.206792 -51.035417 261.5971 33.711666 133.42197 409 182400 0 -52.18544 -1048573.4 0 -1048573.4 2502280.4 -92.855225 -3.7583708 -59.942724 178.28352 -66.271142 42.230491 410 182400 0 -28.171283 -1048573.4 0 -1048573.4 2502257.8 -72.902192 19.047523 -30.659181 134.98272 46.804047 -7.5628148 411 182400 0 9.8631634 -1048573.4 0 -1048573.4 2502222.2 -23.401896 41.988027 11.003359 89.85854 25.171317 -72.076505 412 182400 0 21.093685 -1048573.4 0 -1048573.4 2502211.7 1.402445 39.082678 22.795933 65.894651 -18.674282 -32.688168 413 182400 0 16.92516 -1048573.4 0 -1048573.4 2502215.6 -0.31679489 32.667712 18.424561 63.806567 0.23660583 -11.53256 414 182400 0 -2.937993 -1048573.4 0 -1048573.4 2502234.1 -9.5753491 3.9050872 -3.1437171 56.673468 5.8597081 18.546362 415 182400 0 -13.706756 -1048573.4 0 -1048573.4 2502244.1 -11.617995 -14.023003 -15.479271 49.960786 -7.8464955 12.742212 416 182400 0 -8.9414245 -1048573.4 0 -1048573.4 2502239.7 -2.4858821 -12.752328 -11.586063 43.894411 4.9766567 -4.9054896 417 182400 0 10.783134 -1048573.4 0 -1048573.4 2502221.2 18.782941 6.4286672 7.1377953 32.526458 -12.44313 -13.899835 418 182400 0 23.980465 -1048573.4 0 -1048573.4 2502208.9 32.030829 20.039256 19.871311 21.272692 -2.5809835 -2.5328203 419 182400 0 5.1544807 -1048573.4 0 -1048573.4 2502226.5 10.759951 2.6988256 2.0046659 20.346484 6.9223277 4.1584143 420 182400 0 -3.1520526 -1048573.4 0 -1048573.4 2502234.2 0.93575276 -4.6579601 -5.7339504 19.589908 -1.7652872 -0.10455106 421 182400 0 -9.8789089 -1048573.4 0 -1048573.4 2502240.5 -12.113984 -7.8087281 -9.7140149 15.019834 2.0275328 -2.0082925 422 182400 0 -1.2151613 -1048573.4 0 -1048573.4 2502232.4 -6.1556714 2.0790882 0.43109922 9.9087339 -5.4986817 -0.27473294 423 182400 0 3.1402557 -1048573.4 0 -1048573.4 2502228.3 -2.2303831 6.4247885 5.2263619 7.2054499 -0.65536861 2.9171519 424 182400 0 1.7441589 -1048573.4 0 -1048573.4 2502229.6 -2.134429 4.0401535 3.3267521 6.3002429 0.76809915 -0.2946397 425 182400 0 0.55295377 -1048573.4 0 -1048573.4 2502230.7 -2.0659115 2.0854109 1.6393619 5.7563967 -0.99387868 -0.69139367 426 182400 0 0.55295377 -1048573.4 0 -1048573.4 2502230.7 -2.0659115 2.0854109 1.6393619 5.7563967 -0.99387868 -0.69139367 Loop time of 63.9546 on 2 procs for 26 steps with 182400 atoms 86.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1048572.92667242 -1048573.44953399 -1048573.44953399 Force two-norm initial, final = 1764.6566 11.599166 Force max component initial, final = 1462.3851 7.6060401 Final line search alpha, max atom move = 7.2283645e-11 5.497923e-10 Iterations, force evaluations = 26 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.71 | 59.91 | 60.11 | 2.6 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3536 | 2.5186 | 2.6837 | 10.4 | 3.94 Output | 0.018521 | 0.018873 | 0.019225 | 0.3 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.507 | | | 2.36 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 62005.5 ave 62010 max 62001 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 9.13082e+06 ave 9.1418e+06 max 9.11984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 18261640 Ave neighs/atom = 100.11864 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:14:38