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 (65.170335 98.726908 21.491464) with tilt (0 -0.44394418 0) 1 by 2 by 1 MPI processor grid reading atoms ... 10080 atoms reading velocities ... 10080 velocities read_data CPU = 0.167 seconds Changing box ... triclinic box = (0 0 0) to (65.170335 98.726908 21.491464) with tilt (0 -0.44394418 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 = 15 23 5 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) = 9.696 | 9.696 | 9.697 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 10080 0 1451.6989 -57877.954 0 -57877.954 138277.49 5418.9897 2433.81 -3497.7029 1372.6245 105.3154 411.27503 1 10080 0 1503.2674 -57880.654 0 -57880.654 138277.49 5326.8575 2363.9818 -3181.037 1363.3318 94.786164 389.50686 2 10080 0 1524.0025 -57882.538 0 -57882.538 138277.49 5268.7787 2281.1941 -2977.9654 1437.8628 107.86257 379.47463 3 10080 0 1525.7883 -57883.51 0 -57883.51 138277.49 5184.8052 2171.3394 -2778.7797 1479.4416 124.63783 382.13955 4 10080 0 1480.8745 -57884.625 0 -57884.625 138277.49 5120.2366 2025.4027 -2703.0157 1588.8804 173.59914 390.20288 5 10080 0 1445.9634 -57885.116 0 -57885.116 138277.49 5082.2078 1928.3954 -2672.7131 1644.1687 209.72443 397.77953 6 10080 0 1397.9625 -57885.65 0 -57885.65 138277.49 5033.9741 1739.4952 -2579.5818 1738.7775 284.17412 416.58546 7 10080 0 1375.2176 -57885.816 0 -57885.816 138277.49 5019.9262 1650.5832 -2544.8566 1790.4678 316.10737 418.02147 8 10080 0 1360.9091 -57886.076 0 -57886.076 138277.49 5016.8549 1635.6819 -2569.8094 1797.9574 313.27048 411.32646 9 10080 0 1364.0749 -57886.315 0 -57886.315 138277.49 5023.4668 1605.1199 -2536.3618 1799.8042 305.48115 397.8422 10 10080 0 1359.9024 -57886.446 0 -57886.446 138277.49 5025.5393 1562.1456 -2507.9777 1806.0527 292.41991 379.72972 11 10080 0 1285.7324 -57886.862 0 -57886.862 138277.49 5006.3292 1409.2389 -2558.3708 1857.4959 261.83632 344.21005 12 10080 0 1201.1764 -57887.229 0 -57887.229 138277.49 4960.1912 1213.2729 -2569.9348 1936.9822 233.30363 314.68558 13 10080 0 1056.699 -57887.908 0 -57887.908 138277.49 4861.3361 859.15931 -2550.3983 2169.0044 210.0344 289.86298 14 10080 0 1010.3502 -57888.273 0 -57888.273 138277.49 4790.8074 715.3017 -2475.0586 2293.0254 229.74876 298.12581 15 10080 0 1001.9705 -57888.621 0 -57888.621 138277.49 4775.213 689.8608 -2459.1624 2289.4985 231.88497 304.56539 16 10080 0 995.12423 -57888.836 0 -57888.836 138277.49 4768.8482 663.19457 -2446.6701 2299.8311 238.39182 318.32122 17 10080 0 990.40363 -57888.966 0 -57888.966 138277.49 4760.514 634.35471 -2423.6579 2312.0962 245.50624 333.88948 18 10080 0 972.40652 -57889.182 0 -57889.182 138277.49 4745.3614 569.88058 -2398.0224 2361.8021 261.44408 368.3418 19 10080 0 949.83421 -57889.372 0 -57889.372 138277.49 4718.3394 488.16295 -2356.9997 2429.0958 284.77397 409.29576 20 10080 0 918.89351 -57889.58 0 -57889.58 138277.49 4682.9251 387.40153 -2313.6461 2514.7676 305.00521 446.32152 21 10080 0 856.34063 -57889.879 0 -57889.879 138277.49 4616.5795 219.36532 -2266.9229 2675.3207 333.47122 500.65836 22 10080 0 811.43148 -57890.111 0 -57890.111 138277.49 4563.7802 72.212065 -2201.6979 2817.0095 350.60208 531.73346 23 10080 0 808.30224 -57890.222 0 -57890.222 138277.49 4554.8389 68.675745 -2198.608 2818.2105 347.49646 531.30691 24 10080 0 803.84563 -57890.386 0 -57890.386 138277.49 4538.6865 66.709093 -2193.8587 2833.7693 333.43836 526.54038 25 10080 0 800.23297 -57890.441 0 -57890.441 138277.49 4530.4662 60.266836 -2190.0341 2844.5241 324.94314 521.22911 26 10080 0 787.90333 -57890.534 0 -57890.534 138277.49 4512.5981 37.771262 -2186.6593 2877.295 304.10708 507.95767 27 10080 0 780.14805 -57890.571 0 -57890.571 138277.49 4504.9427 23.878664 -2188.3772 2891.7363 298.96377 505.67372 28 10080 0 768.25964 -57890.614 0 -57890.614 138277.49 4489.9209 -5.4694465 -2179.6726 2919.2589 291.83371 503.26635 29 10080 0 761.29802 -57890.67 0 -57890.67 138277.49 4477.2202 -31.733088 -2161.5931 2943.7682 290.26341 503.55954 30 10080 0 751.76756 -57890.711 0 -57890.711 138277.49 4464.5645 -65.714412 -2143.5474 2985.4083 287.87334 505.89817 31 10080 0 737.8896 -57890.799 0 -57890.799 138277.49 4449.297 -104.93097 -2130.6972 3032.9851 283.53854 511.41774 32 10080 0 734.72391 -57890.842 0 -57890.842 138277.49 4442.6078 -116.61332 -2121.8228 3043.0826 282.36331 513.98984 33 10080 0 730.50104 -57890.871 0 -57890.871 138277.49 4433.3216 -134.24051 -2107.5779 3064.2404 278.4192 517.60441 34 10080 0 708.28472 -57890.936 0 -57890.936 138277.49 4407.8931 -197.06651 -2085.9724 3144.9282 264.8585 526.59341 35 10080 0 685.09495 -57891.021 0 -57891.021 138277.49 4380.7313 -266.39011 -2059.0563 3221.4698 253.7491 534.49192 36 10080 0 664.61963 -57891.109 0 -57891.109 138277.49 4351.1177 -348.49729 -2008.7616 3309.7332 243.43815 541.64777 37 10080 0 636.80226 -57891.194 0 -57891.194 138277.49 4316.8169 -452.04298 -1954.3672 3417.7443 231.19391 547.41302 38 10080 0 616.65811 -57891.262 0 -57891.262 138277.49 4301.8393 -502.48922 -1949.3758 3467.8142 225.9382 548.46011 39 10080 0 608.35789 -57891.3 0 -57891.3 138277.49 4298.8156 -525.2298 -1948.5121 3493.3129 223.4472 545.48209 40 10080 0 604.20369 -57891.323 0 -57891.323 138277.49 4297.4573 -542.16598 -1942.6803 3506.4136 222.33509 542.80129 41 10080 0 599.99041 -57891.338 0 -57891.338 138277.49 4297.3789 -554.37412 -1943.0336 3515.356 220.80892 538.99198 42 10080 0 598.00202 -57891.349 0 -57891.349 138277.49 4297.1527 -561.48641 -1941.6602 3519.0216 220.30043 535.7413 43 10080 0 596.97744 -57891.355 0 -57891.355 138277.49 4296.8982 -567.52536 -1938.4405 3519.3433 220.29737 533.81259 44 10080 0 593.27251 -57891.365 0 -57891.365 138277.49 4299.8317 -581.6037 -1938.4105 3522.7015 220.46861 527.58813 45 10080 0 584.63376 -57891.379 0 -57891.379 138277.49 4309.1437 -619.2293 -1936.0132 3530.8401 221.99716 512.15384 46 10080 0 576.87042 -57891.394 0 -57891.394 138277.49 4319.0262 -654.7129 -1933.702 3539.5144 223.4331 499.13329 47 10080 0 573.93573 -57891.411 0 -57891.411 138277.49 4324.857 -667.2589 -1935.7909 3545.7757 223.4003 495.60195 48 10080 0 573.58637 -57891.419 0 -57891.419 138277.49 4326.7092 -674.27475 -1931.6753 3547.3794 223.62132 495.71689 49 10080 0 572.37221 -57891.426 0 -57891.426 138277.49 4329.97 -681.61127 -1931.2421 3551.5028 223.01715 495.29717 50 10080 0 570.42791 -57891.43 0 -57891.43 138277.49 4331.5883 -690.92849 -1929.3761 3555.4488 221.98931 495.25252 51 10080 0 567.61582 -57891.435 0 -57891.435 138277.49 4333.4351 -705.96856 -1924.6191 3561.3163 219.7915 495.06007 52 10080 0 567.15549 -57891.438 0 -57891.438 138277.49 4333.7066 -707.87281 -1924.3673 3562.5443 219.10494 494.93974 53 10080 0 566.69772 -57891.44 0 -57891.44 138277.49 4334.0873 -709.39839 -1924.5958 3564.2963 217.66066 494.58359 54 10080 0 566.20371 -57891.442 0 -57891.442 138277.49 4334.0996 -711.33181 -1924.1567 3565.832 215.93323 493.56761 55 10080 0 564.27908 -57891.444 0 -57891.444 138277.49 4333.4855 -717.22984 -1923.4184 3568.9991 212.54185 491.09471 56 10080 0 561.74614 -57891.446 0 -57891.446 138277.49 4333.1877 -724.9431 -1923.0062 3573.2025 208.08648 487.77917 57 10080 0 560.74909 -57891.45 0 -57891.45 138277.49 4333.6924 -729.73755 -1921.7076 3575.687 205.65845 485.90161 58 10080 0 560.36458 -57891.452 0 -57891.452 138277.49 4334.2865 -732.32142 -1920.8714 3576.7938 205.39774 485.40078 59 10080 0 559.61248 -57891.454 0 -57891.454 138277.49 4335.1928 -735.8346 -1920.5207 3578.4846 204.84122 484.3985 60 10080 0 558.38528 -57891.456 0 -57891.456 138277.49 4336.5446 -742.0951 -1919.2937 3580.9988 204.24086 483.12171 61 10080 0 556.92069 -57891.457 0 -57891.457 138277.49 4338.1523 -749.95411 -1917.4361 3584.2399 203.21225 481.25865 62 10080 0 555.20314 -57891.46 0 -57891.46 138277.49 4339.4213 -758.05439 -1915.7575 3588.2442 201.3363 478.70807 63 10080 0 550.34214 -57891.464 0 -57891.464 138277.49 4341.8502 -779.22756 -1911.5962 3598.7478 196.31986 472.09682 64 10080 0 545.77597 -57891.47 0 -57891.47 138277.49 4343.788 -798.43332 -1908.0268 3608.5048 190.93077 464.73807 65 10080 0 544.51855 -57891.473 0 -57891.473 138277.49 4344.0778 -803.37748 -1907.1447 3610.9372 189.32887 461.94336 66 10080 0 543.38052 -57891.475 0 -57891.475 138277.49 4343.8183 -805.78463 -1907.8921 3612.3217 188.34428 459.93389 67 10080 0 542.47867 -57891.477 0 -57891.477 138277.49 4343.5749 -807.31955 -1908.8194 3613.3893 187.31983 458.03959 68 10080 0 542.28678 -57891.477 0 -57891.477 138277.49 4343.3846 -807.95477 -1908.5695 3613.654 186.65663 456.90011 69 10080 0 541.77873 -57891.478 0 -57891.478 138277.49 4342.976 -809.13799 -1908.5018 3614.2169 185.64758 455.17043 70 10080 0 540.6911 -57891.479 0 -57891.479 138277.49 4342.3276 -811.52201 -1908.7323 3615.3914 183.85813 452.33301 71 10080 0 540.108 -57891.479 0 -57891.479 138277.49 4342.289 -813.09508 -1908.8699 3616.2327 182.99961 451.28584 72 10080 0 539.51991 -57891.48 0 -57891.48 138277.49 4342.4756 -814.99425 -1908.9216 3617.3455 182.13486 450.14962 73 10080 0 538.11825 -57891.48 0 -57891.48 138277.49 4343.001 -819.93756 -1908.7087 3620.1331 180.27052 447.51046 74 10080 0 535.89988 -57891.482 0 -57891.482 138277.49 4343.673 -829.26036 -1906.713 3625.1088 176.89541 442.4959 75 10080 0 533.52766 -57891.483 0 -57891.483 138277.49 4344.1541 -839.03898 -1904.5321 3630.4321 173.26296 436.5395 76 10080 0 532.45219 -57891.484 0 -57891.484 138277.49 4343.9854 -842.33414 -1904.2947 3632.1633 172.21956 434.33432 77 10080 0 531.67142 -57891.485 0 -57891.485 138277.49 4343.5834 -844.665 -1903.9041 3633.4254 171.46432 432.28527 78 10080 0 531.29223 -57891.485 0 -57891.485 138277.49 4343.2312 -845.49182 -1903.8627 3634.0114 171.11942 430.95227 79 10080 0 530.9879 -57891.485 0 -57891.485 138277.49 4343.0129 -845.86205 -1904.1871 3634.3696 170.84139 429.99692 80 10080 0 530.77142 -57891.486 0 -57891.486 138277.49 4342.7857 -846.06652 -1904.4049 3634.6767 170.40205 428.9593 81 10080 0 530.67733 -57891.486 0 -57891.486 138277.49 4342.6178 -846.18109 -1904.4048 3634.8255 170.06832 428.39257 82 10080 0 530.32222 -57891.486 0 -57891.486 138277.49 4342.2847 -846.62681 -1904.6912 3635.1909 169.27353 427.12312 83 10080 0 529.70343 -57891.486 0 -57891.486 138277.49 4341.6496 -847.81327 -1904.726 3636.0466 167.3687 423.888 84 10080 0 529.17232 -57891.486 0 -57891.486 138277.49 4341.2304 -849.08416 -1904.6292 3636.9015 165.7823 421.14907 85 10080 0 528.23292 -57891.487 0 -57891.487 138277.49 4341.096 -851.43648 -1904.9608 3638.5233 163.89618 417.75656 86 10080 0 526.6277 -57891.487 0 -57891.487 138277.49 4341.0051 -856.54936 -1904.5727 3641.6521 160.1209 410.82135 87 10080 0 525.08257 -57891.488 0 -57891.488 138277.49 4340.786 -861.60411 -1903.9342 3644.4722 156.40669 404.05543 88 10080 0 524.29713 -57891.488 0 -57891.488 138277.49 4340.484 -863.70823 -1903.8844 3645.5497 154.74973 401.13721 89 10080 0 524.2208 -57891.488 0 -57891.488 138277.49 4340.386 -864.22852 -1903.4951 3645.7198 154.07467 400.05197 90 10080 0 524.13299 -57891.488 0 -57891.488 138277.49 4340.4061 -864.48285 -1903.5243 3645.8547 153.64235 399.38823 91 10080 0 524.02913 -57891.488 0 -57891.488 138277.49 4340.4628 -864.75652 -1903.6189 3646.0213 153.20277 398.64599 92 10080 0 523.94033 -57891.488 0 -57891.488 138277.49 4340.5302 -865.02919 -1903.6801 3646.1492 152.75958 397.81306 93 10080 0 523.81297 -57891.488 0 -57891.488 138277.49 4340.6139 -865.35332 -1903.8217 3646.2044 152.23655 396.64665 94 10080 0 523.64508 -57891.488 0 -57891.488 138277.49 4340.7 -865.79127 -1903.9735 3646.2659 151.46544 394.89671 95 10080 0 523.58848 -57891.488 0 -57891.488 138277.49 4340.7145 -865.93454 -1904.0145 3646.2595 151.02395 393.94571 96 10080 0 523.55124 -57891.488 0 -57891.488 138277.49 4340.7404 -866.01638 -1904.0703 3646.2082 150.5661 392.96442 97 10080 0 523.53291 -57891.488 0 -57891.488 138277.49 4340.7486 -866.04872 -1904.1012 3646.1816 150.33211 392.44958 98 10080 0 523.4457 -57891.488 0 -57891.488 138277.49 4340.7536 -866.14643 -1904.27 3646.1694 149.83433 391.37416 99 10080 0 523.30963 -57891.489 0 -57891.489 138277.49 4340.7633 -866.30847 -1904.526 3646.1558 148.97346 389.47662 100 10080 0 523.2415 -57891.489 0 -57891.489 138277.49 4340.7798 -866.42367 -1904.6316 3646.1354 148.28227 387.89975 101 10080 0 523.18941 -57891.489 0 -57891.489 138277.49 4340.7786 -866.53684 -1904.6736 3646.1185 147.75523 386.65482 102 10080 0 523.10245 -57891.489 0 -57891.489 138277.49 4340.7396 -866.71439 -1904.7178 3646.128 147.19481 385.21693 103 10080 0 523.00589 -57891.489 0 -57891.489 138277.49 4340.7089 -866.8846 -1904.8066 3646.1786 146.79919 384.13046 104 10080 0 522.93303 -57891.489 0 -57891.489 138277.49 4340.7167 -867.01738 -1904.9002 3646.2317 146.4577 383.24904 105 10080 0 522.82394 -57891.489 0 -57891.489 138277.49 4340.744 -867.25699 -1905.0152 3646.3545 145.7658 381.45897 106 10080 0 522.5682 -57891.489 0 -57891.489 138277.49 4340.8054 -867.77687 -1905.324 3646.6407 144.19278 377.42838 107 10080 0 522.45952 -57891.489 0 -57891.489 138277.49 4340.8177 -867.96692 -1905.4723 3646.7383 143.53155 375.7856 108 10080 0 522.45004 -57891.489 0 -57891.489 138277.49 4340.7807 -867.99408 -1905.4365 3646.7055 143.23 375.10348 109 10080 0 522.4591 -57891.489 0 -57891.489 138277.49 4340.7476 -867.99575 -1905.3745 3646.6672 143.02476 374.68515 110 10080 0 522.44516 -57891.489 0 -57891.489 138277.49 4340.7131 -868.00386 -1905.3738 3646.6371 142.67182 374.00615 111 10080 0 522.40977 -57891.489 0 -57891.489 138277.49 4340.7193 -868.02373 -1905.4663 3646.6674 142.50643 373.68341 112 10080 0 522.37238 -57891.489 0 -57891.489 138277.49 4340.7183 -868.05291 -1905.5482 3646.7092 142.07427 372.78026 113 10080 0 522.26594 -57891.489 0 -57891.489 138277.49 4340.7055 -868.10594 -1905.8018 3646.7874 140.98614 370.49436 114 10080 0 522.11072 -57891.489 0 -57891.489 138277.49 4340.6486 -868.18753 -1906.1289 3646.8866 139.24349 366.76019 115 10080 0 522.08822 -57891.489 0 -57891.489 138277.49 4340.5767 -868.23149 -1906.0806 3646.8771 138.5368 365.08392 116 10080 0 522.04063 -57891.489 0 -57891.489 138277.49 4340.5212 -868.31248 -1906.0869 3646.8661 137.94074 363.55759 117 10080 0 521.97601 -57891.489 0 -57891.489 138277.49 4340.5053 -868.42728 -1906.15 3646.9089 137.54597 362.43607 118 10080 0 521.8717 -57891.489 0 -57891.489 138277.49 4340.5415 -868.67118 -1906.2552 3647.059 136.8422 360.28524 119 10080 0 521.73831 -57891.489 0 -57891.489 138277.49 4340.617 -868.93304 -1906.4691 3647.2247 135.98163 357.73486 120 10080 0 521.67236 -57891.489 0 -57891.489 138277.49 4340.6627 -869.03134 -1906.6143 3647.2873 135.12597 355.42297 121 10080 0 521.62963 -57891.489 0 -57891.489 138277.49 4340.7063 -869.10426 -1906.7131 3647.3238 133.96626 352.31156 122 10080 0 521.58905 -57891.489 0 -57891.489 138277.49 4340.7116 -869.15158 -1906.7928 3647.3208 133.22324 350.35115 123 10080 0 521.45896 -57891.489 0 -57891.489 138277.49 4340.6908 -869.25104 -1907.0628 3647.3464 132.28217 347.94896 124 10080 0 521.39383 -57891.489 0 -57891.489 138277.49 4340.6744 -869.28414 -1907.2087 3647.3481 131.58439 346.17218 125 10080 0 521.42101 -57891.489 0 -57891.489 138277.49 4340.6699 -869.24347 -1907.1634 3647.3247 131.49039 345.94159 126 10080 0 521.43294 -57891.489 0 -57891.489 138277.49 4340.664 -869.20475 -1907.1604 3647.3074 131.40041 345.73308 127 10080 0 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4347.6424 -867.02708 -1918.0164 3646.7823 84.224495 122.19365 257 10080 0 520.87575 -57891.49 0 -57891.49 138277.49 4347.7884 -867.1541 -1918.0071 3646.8207 84.098116 121.10928 258 10080 0 520.88301 -57891.49 0 -57891.49 138277.49 4347.8743 -867.2217 -1918.0036 3646.8429 84.028187 120.4843 259 10080 0 520.88194 -57891.49 0 -57891.49 138277.49 4347.8715 -867.21828 -1918.0074 3646.8443 84.028649 120.47447 260 10080 0 520.88224 -57891.49 0 -57891.49 138277.49 4347.8623 -867.21538 -1918.0002 3646.8435 84.026457 120.45211 261 10080 0 520.87919 -57891.49 0 -57891.49 138277.49 4347.8543 -867.20901 -1918.0077 3646.8452 84.022264 120.42124 262 10080 0 520.87618 -57891.49 0 -57891.49 138277.49 4347.8378 -867.19746 -1918.0118 3646.8453 84.011795 120.35306 263 10080 0 520.87765 -57891.49 0 -57891.49 138277.49 4347.8353 -867.1932 -1918.0091 3646.8435 84.005325 120.3178 264 10080 0 520.87685 -57891.49 0 -57891.49 138277.49 4347.8322 -867.17144 -1918.0302 3646.8442 83.978736 120.16385 265 10080 0 520.8757 -57891.49 0 -57891.49 138277.49 4347.8301 -867.16156 -1918.0415 3646.8467 83.958025 120.03505 266 10080 0 520.87554 -57891.49 0 -57891.49 138277.49 4347.8297 -867.16531 -1918.0378 3646.8522 83.929603 119.82935 267 10080 0 520.87298 -57891.49 0 -57891.49 138277.49 4347.8362 -867.16894 -1918.0483 3646.8615 83.896376 119.5686 268 10080 0 520.87474 -57891.49 0 -57891.49 138277.49 4347.8635 -867.18482 -1918.0544 3646.8633 83.813652 118.93709 269 10080 0 520.87586 -57891.49 0 -57891.49 138277.49 4347.9612 -867.23715 -1918.0965 3646.8842 83.547037 116.97637 270 10080 0 520.86602 -57891.49 0 -57891.49 138277.49 4348.1473 -867.31571 -1918.2335 3646.9644 83.119302 113.81693 271 10080 0 520.87473 -57891.49 0 -57891.49 138277.49 4348.3961 -867.41678 -1918.3551 3647.0648 82.56636 109.68085 272 10080 0 520.89778 -57891.49 0 -57891.49 138277.49 4348.5062 -867.44737 -1918.3655 3647.0929 82.327223 107.80787 273 10080 0 520.90345 -57891.49 0 -57891.49 138277.49 4348.5708 -867.46172 -1918.3988 3647.1086 82.156477 106.43349 274 10080 0 520.89228 -57891.49 0 -57891.49 138277.49 4348.6065 -867.48455 -1918.4451 3647.1213 81.991766 105.14316 275 10080 0 520.88611 -57891.49 0 -57891.49 138277.49 4348.6096 -867.48786 -1918.4634 3647.1241 81.958632 104.88997 276 10080 0 520.88415 -57891.49 0 -57891.49 138277.49 4348.6092 -867.4781 -1918.4787 3647.1208 81.957445 104.87097 277 10080 0 520.88559 -57891.49 0 -57891.49 138277.49 4348.6072 -867.46973 -1918.4807 3647.1122 81.954194 104.8427 278 10080 0 520.88512 -57891.49 0 -57891.49 138277.49 4348.6078 -867.46007 -1918.4923 3647.1055 81.952615 104.80828 279 10080 0 520.88526 -57891.49 0 -57891.49 138277.49 4348.6101 -867.44498 -1918.5093 3647.0876 81.951054 104.71073 280 10080 0 520.88527 -57891.49 0 -57891.49 138277.49 4348.6125 -867.44454 -1918.5121 3647.0794 81.950808 104.65919 281 10080 0 520.8845 -57891.49 0 -57891.49 138277.49 4348.6209 -867.44556 -1918.5218 3647.0666 81.950972 104.56517 282 10080 0 520.8848 -57891.49 0 -57891.49 138277.49 4348.6246 -867.44641 -1918.5238 3647.0647 81.950674 104.5483 283 10080 0 520.88726 -57891.49 0 -57891.49 138277.49 4348.6373 -867.45395 -1918.5216 3647.0597 81.94822 104.49579 284 10080 0 520.88821 -57891.49 0 -57891.49 138277.49 4348.6519 -867.46299 -1918.5243 3647.0574 81.945781 104.43557 285 10080 0 520.88808 -57891.49 0 -57891.49 138277.49 4348.6774 -867.48187 -1918.5313 3647.0558 81.940945 104.31621 286 10080 0 520.89012 -57891.49 0 -57891.49 138277.49 4348.7222 -867.51388 -1918.538 3647.05 81.931019 104.09396 287 10080 0 520.89466 -57891.49 0 -57891.49 138277.49 4348.7445 -867.52593 -1918.5346 3647.0412 81.923523 103.95586 288 10080 0 520.89668 -57891.49 0 -57891.49 138277.49 4348.7556 -867.53153 -1918.534 3647.0351 81.918003 103.86281 289 10080 0 520.89501 -57891.49 0 -57891.49 138277.49 4348.7541 -867.53086 -1918.5382 3647.0353 81.916128 103.84312 290 10080 0 520.89288 -57891.49 0 -57891.49 138277.49 4348.7494 -867.527 -1918.5437 3647.0365 81.913025 103.82609 291 10080 0 520.88895 -57891.49 0 -57891.49 138277.49 4348.7347 -867.51216 -1918.5557 3647.0367 81.901822 103.76433 292 10080 0 520.88734 -57891.49 0 -57891.49 138277.49 4348.7238 -867.49915 -1918.5627 3647.0359 81.891848 103.70721 293 10080 0 520.88892 -57891.49 0 -57891.49 138277.49 4348.726 -867.49929 -1918.5599 3647.0352 81.891029 103.69907 294 10080 0 520.89098 -57891.49 0 -57891.49 138277.49 4348.73 -867.50081 -1918.5563 3647.0349 81.888757 103.67823 295 10080 0 520.89043 -57891.49 0 -57891.49 138277.49 4348.7431 -867.51274 -1918.5591 3647.041 81.875745 103.57512 296 10080 0 520.89207 -57891.49 0 -57891.49 138277.49 4348.7602 -867.52509 -1918.5589 3647.0452 81.855294 103.41894 297 10080 0 520.89961 -57891.49 0 -57891.49 138277.49 4348.8266 -867.57123 -1918.5566 3647.0577 81.770425 102.7636 298 10080 0 520.90093 -57891.49 0 -57891.49 138277.49 4348.8649 -867.59813 -1918.5639 3647.0688 81.714806 102.32601 299 10080 0 520.89994 -57891.49 0 -57891.49 138277.49 4348.9124 -867.62984 -1918.5828 3647.0889 81.635502 101.70792 300 10080 0 520.89968 -57891.49 0 -57891.49 138277.49 4348.9376 -867.64217 -1918.5964 3647.1019 81.580422 101.2846 301 10080 0 520.90027 -57891.49 0 -57891.49 138277.49 4348.9666 -867.65166 -1918.6141 3647.1151 81.50061 100.65317 302 10080 0 520.89974 -57891.49 0 -57891.49 138277.49 4348.9691 -867.65107 -1918.6189 3647.1158 81.482102 100.49345 303 10080 0 520.89734 -57891.49 0 -57891.49 138277.49 4348.9625 -867.64674 -1918.6237 3647.1147 81.477876 100.45004 304 10080 0 520.89196 -57891.49 0 -57891.49 138277.49 4348.9449 -867.63322 -1918.6358 3647.1092 81.468733 100.3573 305 10080 0 520.89188 -57891.49 0 -57891.49 138277.49 4348.9396 -867.62356 -1918.6404 3647.105 81.462872 100.29549 306 10080 0 520.89349 -57891.49 0 -57891.49 138277.49 4348.9416 -867.61768 -1918.6435 3647.1037 81.458867 100.24986 307 10080 0 520.8947 -57891.49 0 -57891.49 138277.49 4348.9469 -867.61345 -1918.6493 3647.1031 81.453822 100.18721 308 10080 0 520.89322 -57891.49 0 -57891.49 138277.49 4348.9488 -867.61654 -1918.6526 3647.1028 81.451702 100.15884 309 10080 0 520.89249 -57891.49 0 -57891.49 138277.49 4348.9524 -867.62076 -1918.6542 3647.1016 81.448952 100.12272 310 10080 0 520.89497 -57891.49 0 -57891.49 138277.49 4348.9634 -867.62739 -1918.6511 3647.0966 81.443607 100.04282 311 10080 0 520.89875 -57891.49 0 -57891.49 138277.49 4348.9882 -867.64205 -1918.6499 3647.0905 81.431149 99.86582 312 10080 0 520.9017 -57891.49 0 -57891.49 138277.49 4349.0294 -867.66737 -1918.6569 3647.0868 81.40761 99.560731 313 10080 0 520.9002 -57891.49 0 -57891.49 138277.49 4349.0306 -867.66773 -1918.6622 3647.0894 81.404548 99.533586 314 10080 0 520.89728 -57891.49 0 -57891.49 138277.49 4349.023 -867.6591 -1918.6721 3647.0937 81.399962 99.502147 315 10080 0 520.89529 -57891.49 0 -57891.49 138277.49 4349.0118 -867.64533 -1918.6805 3647.0969 81.392586 99.456597 316 10080 0 520.89543 -57891.49 0 -57891.49 138277.49 4349.0034 -867.63606 -1918.681 3647.0955 81.387063 99.421681 317 10080 0 520.89445 -57891.49 0 -57891.49 138277.49 4348.9986 -867.63403 -1918.6812 3647.0946 81.383502 99.395628 318 10080 0 520.89192 -57891.49 0 -57891.49 138277.49 4348.9948 -867.63541 -1918.6837 3647.096 81.375038 99.337596 319 10080 0 520.88881 -57891.49 0 -57891.49 138277.49 4348.9936 -867.63896 -1918.6882 3647.0993 81.348771 99.155146 320 10080 0 520.89282 -57891.49 0 -57891.49 138277.49 4349.011 -867.64073 -1918.6918 3647.1073 81.284349 98.709687 321 10080 0 520.8994 -57891.49 0 -57891.49 138277.49 4349.0547 -867.64505 -1918.7114 3647.1331 81.191952 98.077753 322 10080 0 520.9033 -57891.49 0 -57891.49 138277.49 4349.095 -867.65245 -1918.7326 3647.1577 81.106677 97.48074 323 10080 0 520.90149 -57891.49 0 -57891.49 138277.49 4349.1043 -867.65972 -1918.7401 3647.1644 81.078929 97.267712 324 10080 0 520.89733 -57891.49 0 -57891.49 138277.49 4349.099 -867.66799 -1918.739 3647.164 81.074806 97.215666 325 10080 0 520.89499 -57891.49 0 -57891.49 138277.49 4349.0959 -867.67444 -1918.7365 3647.162 81.075035 97.184324 326 10080 0 520.89476 -57891.49 0 -57891.49 138277.49 4349.0966 -867.67667 -1918.7357 3647.1616 81.075249 97.171267 327 10080 0 520.89533 -57891.49 0 -57891.49 138277.49 4349.1032 -867.67987 -1918.7373 3647.1628 81.075574 97.148459 328 10080 0 520.89437 -57891.49 0 -57891.49 138277.49 4349.1125 -867.6881 -1918.7413 3647.163 81.077509 97.10054 329 10080 0 520.89315 -57891.49 0 -57891.49 138277.49 4349.1254 -867.70083 -1918.7451 3647.1619 81.07914 97.020496 330 10080 0 520.89341 -57891.49 0 -57891.49 138277.49 4349.1266 -867.70272 -1918.7437 3647.158 81.07784 96.992724 331 10080 0 520.89338 -57891.49 0 -57891.49 138277.49 4349.1276 -867.70422 -1918.7432 3647.1518 81.076121 96.954688 332 10080 0 520.8935 -57891.49 0 -57891.49 138277.49 4349.1304 -867.70443 -1918.7455 3647.15 81.074166 96.927619 333 10080 0 520.89539 -57891.49 0 -57891.49 138277.49 4349.1397 -867.70277 -1918.7508 3647.1483 81.067616 96.868458 334 10080 0 520.89843 -57891.49 0 -57891.49 138277.49 4349.1532 -867.69988 -1918.758 3647.1439 81.057636 96.774103 335 10080 0 520.8984 -57891.49 0 -57891.49 138277.49 4349.1528 -867.70009 -1918.7576 3647.1425 81.056802 96.762919 336 10080 0 520.8984 -57891.49 0 -57891.49 138277.49 4349.1528 -867.70009 -1918.7576 3647.1425 81.056802 96.762919 Loop time of 170.033 on 2 procs for 336 steps with 10080 atoms 49.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -57877.9544797593 -57891.4903462756 -57891.4903462756 Force two-norm initial, final = 8.5261847 0.00029525709 Force max component initial, final = 0.91427347 1.066814e-05 Final line search alpha, max atom move = 0.125 1.3335175e-06 Iterations, force evaluations = 336 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.25 | 102.98 | 103.72 | 7.3 | 60.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 61.464 | 61.88 | 62.296 | 5.3 | 36.39 Output | 0.090413 | 0.10235 | 0.11428 | 3.7 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.069 | | | 2.98 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 11029 ave 11031 max 11027 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 510336 ave 510448 max 510224 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1020672 Ave neighs/atom = 101.25714 Neighbor list builds = 0 Dangerous builds = 0 Setting up cg style minimization ... Unit style : metal Current step : 336 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) = 9.696 | 9.696 | 9.697 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 336 10080 0 520.8984 -57891.49 0 -57891.49 138277.49 4349.1528 -867.70009 -1918.7576 3647.1425 81.056802 96.762919 337 10080 0 424.56256 -57891.547 0 -57891.547 138282.46 3962.8355 -839.6177 -1849.5301 3651.7559 21.352638 45.70728 338 10080 0 338.34521 -57891.601 0 -57891.601 138286.9 3583.1574 -801.75882 -1766.363 3652.1905 4.2299603 21.384701 339 10080 0 262.28023 -57891.653 0 -57891.653 138290.81 3210.8295 -754.32255 -1669.6663 3647.6955 1.4199294 8.8791435 340 10080 0 196.37187 -57891.703 0 -57891.703 138294.19 2846.3469 -697.61297 -1559.6183 3637.2078 1.942552 1.8910305 341 10080 0 140.56117 -57891.752 0 -57891.752 138297.04 2490.1538 -632.09548 -1436.3748 3619.2758 2.5531784 -1.997859 342 10080 0 94.699657 -57891.8 0 -57891.8 138299.36 2142.7594 -558.45228 -1300.2082 3591.9047 2.7358754 -3.7977935 343 10080 0 62.049967 -57891.843 0 -57891.843 138301 1837.5867 -485.49078 -1165.946 3556.1245 2.6051035 -4.108088 344 10080 0 40.184916 -57891.88 0 -57891.88 138302.07 1580.4878 -418.31656 -1041.6165 3513.7746 2.3491838 -3.7361947 345 10080 0 25.574649 -57891.913 0 -57891.913 138302.77 1362.6673 -357.82312 -928.12019 3465.7367 2.0627974 -3.1366561 346 10080 0 15.847041 -57891.943 0 -57891.943 138303.21 1177.3338 -304.21339 -825.57928 3412.7563 1.7860182 -2.5007917 347 10080 0 9.4006031 -57891.97 0 -57891.97 138303.49 1019.1462 -257.28474 -733.65968 3355.4705 1.5339286 -1.9052442 348 10080 0 5.1526463 -57891.995 0 -57891.995 138303.64 883.83033 -216.60716 -651.76524 3294.4273 1.3103451 -1.3761422 349 10080 0 2.3713653 -57892.018 0 -57892.018 138303.72 767.91533 -181.63625 -579.16498 3230.1017 1.1145794 -0.91848385 350 10080 0 0.56174348 -57892.04 0 -57892.04 138303.76 668.54114 -151.78365 -515.07226 3162.9067 0.94471487 -0.52835197 351 10080 0 -0.6048682 -57892.06 0 -57892.06 138303.75 583.32437 -126.45984 -458.67914 3093.2034 0.7980577 -0.1994573 352 10080 0 -1.3479339 -57892.08 0 -57892.08 138303.73 510.25711 -105.10068 -409.20023 3021.3084 0.67204132 0.075297167 353 10080 0 -1.8130415 -57892.099 0 -57892.099 138303.69 447.63283 -87.181297 -365.89066 2947.5007 0.56394974 0.30255539 354 10080 0 -2.0963076 -57892.117 0 -57892.117 138303.64 393.98974 -72.223619 -328.05505 2872.025 0.47180412 0.48858331 355 10080 0 -2.2607703 -57892.134 0 -57892.134 138303.58 348.06833 -59.798645 -295.052 2795.0974 0.39336274 0.63872876 356 10080 0 -2.3476451 -57892.151 0 -57892.151 138303.52 308.77854 -49.526006 -266.29547 2716.9084 0.32685521 0.75790132 357 10080 0 -2.3830928 -57892.167 0 -57892.167 138303.46 275.17463 -41.070567 -241.25334 2637.6267 0.27071918 0.85045197 358 10080 0 -2.3842886 -57892.182 0 -57892.182 138303.39 246.43282 -34.140468 -219.44522 2557.4002 0.22344206 0.91987486 359 10080 0 -2.3626414 -57892.197 0 -57892.197 138303.32 221.83527 -28.483605 -200.43959 2476.3589 0.18394387 0.96946929 360 10080 0 -2.324999 -57892.211 0 -57892.211 138303.26 200.75718 -23.881891 -183.85029 2394.6173 0.15109709 1.0022527 361 10080 0 -2.2756731 -57892.225 0 -57892.225 138303.19 182.6549 -20.148834 -169.33308 2312.2757 0.12371374 1.0207078 362 10080 0 -2.2178147 -57892.238 0 -57892.238 138303.12 167.05594 -17.126744 -156.58264 2229.4218 0.10124441 1.0271066 363 10080 0 -2.1553728 -57892.251 0 -57892.251 138303.05 153.55064 -14.68267 -145.33409 2146.1327 0.08271378 1.0234181 364 10080 0 -2.0872998 -57892.264 0 -57892.264 138302.98 141.78594 -12.704486 -135.34335 2062.4754 0.067716313 1.0111241 365 10080 0 -2.013297 -57892.275 0 -57892.275 138302.91 131.45752 -11.099006 -126.39841 1978.5082 0.055481742 0.99158818 366 10080 0 -1.9358332 -57892.287 0 -57892.287 138302.84 122.30358 -9.7901482 -118.32093 1894.2806 0.045698213 0.96640625 367 10080 0 -1.8561448 -57892.297 0 -57892.297 138302.77 114.10243 -8.7149374 -110.95593 1809.8353 0.03746281 0.93651246 368 10080 0 -1.7746479 -57892.308 0 -57892.308 138302.7 106.66712 -7.8213549 -104.16971 1725.2084 0.031278636 0.90307557 369 10080 0 -1.692017 -57892.317 0 -57892.317 138302.63 99.840193 -7.0679883 -97.848256 1640.4304 0.025475457 0.86617373 370 10080 0 -1.6085656 -57892.327 0 -57892.327 138302.56 93.491208 -6.4218829 -91.895022 1555.5268 0.02223249 0.82770074 371 10080 0 -1.524597 -57892.335 0 -57892.335 138302.49 87.512476 -5.8571667 -86.2291 1470.5189 0.016905942 0.78589565 372 10080 0 -1.4400935 -57892.344 0 -57892.344 138302.42 81.816618 -5.3537849 -80.783114 1385.4239 0.018276914 0.74564892 373 10080 0 -1.3549947 -57892.351 0 -57892.351 138302.35 76.333882 -4.8962702 -75.502596 1300.2558 0.0063964499 0.69737535 374 10080 0 -1.2694435 -57892.359 0 -57892.359 138302.28 71.007742 -4.4733121 -70.34276 1215.0253 0.028597655 0.66525202 375 10080 0 -1.1835277 -57892.365 0 -57892.365 138302.2 65.796932 -4.0764252 -65.27109 1129.7416 -0.039902716 0.58685419 376 10080 0 -1.0968847 -57892.372 0 -57892.372 138302.13 60.662732 -3.6992521 -60.254134 1044.4104 0.16292501 0.64398359 377 10080 0 -1.0103244 -57892.377 0 -57892.377 138302.06 55.600325 -3.338817 -55.292481 959.04036 -0.52942122 0.25155403 378 10080 0 -0.92176873 -57892.383 0 -57892.383 138301.99 50.520949 -2.9896644 -50.296591 873.6237 2.0767987 1.5147111 379 10080 0 -0.83813101 -57892.388 0 -57892.388 138301.92 45.702002 -2.658976 -45.557419 788.2108 -8.9746329 -4.0823055 380 10080 0 -0.72833564 -57892.392 0 -57892.392 138301.84 39.803984 -2.3013572 -39.687633 702.59022 44.117054 22.55639 381 10080 0 -0.72694906 -57892.394 0 -57892.394 138301.77 39.211119 -2.0188873 -39.373079 617.82105 -212.80814 -106.69418 382 10080 0 -0.64322046 -57892.398 0 -57892.398 138301.7 34.088162 -1.7063878 -34.311436 532.26178 -205.47003 -103.05418 383 10080 0 -0.58309236 -57892.399 0 -57892.399 138301.69 30.780155 -1.6966619 -30.83277 523.81798 -38.240167 -18.908937 384 10080 0 -0.45478968 -57892.4 0 -57892.4 138301.65 25.41491 -1.4181358 -25.361143 480.58743 131.76442 66.55004 385 10080 0 -0.35740764 -57892.403 0 -57892.403 138301.58 20.664683 -1.1274966 -20.609409 395.03069 121.42646 61.186556 386 10080 0 -0.42356364 -57892.403 0 -57892.403 138301.57 22.948707 -1.2248344 -22.994564 385.4722 -45.716208 -22.906699 387 10080 0 -0.38388811 -57892.405 0 -57892.405 138301.5 18.876313 -0.98705707 -19.04092 299.99239 -98.342717 -48.866975 388 10080 0 -0.3088554 -57892.406 0 -57892.406 138301.48 15.428043 -0.86313639 -15.491473 278.23356 31.054475 16.125525 389 10080 0 -0.16267742 -57892.407 0 -57892.407 138301.41 10.417953 -0.51301512 -10.39297 192.59119 37.074244 17.531804 390 10080 0 -0.18428708 -57892.407 0 -57892.407 138301.4 10.900991 -0.53785254 -10.915999 188.69658 -4.5345318 -2.8448379 391 10080 0 -0.215682 -57892.408 0 -57892.408 138301.34 5.4104452 -0.41655335 -5.6409379 102.80331 26.872868 20.437621 392 10080 0 -0.18338577 -57892.408 0 -57892.408 138301.33 5.5692203 -0.37098787 -5.7483897 92.282935 -18.538257 -6.9244961 393 10080 0 0.10191108 -57892.408 0 -57892.408 138301.28 3.4479181 0.0087536482 -3.1509385 49.796634 -35.914941 -35.500011 394 10080 0 0.18947398 -57892.409 0 -57892.409 138301.25 1.3776285 0.15387748 -0.96308408 28.187928 16.514186 -6.3522416 395 10080 0 0.055604065 -57892.409 0 -57892.409 138301.24 0.31074906 0.072112743 -0.21604961 6.3674458 11.335452 15.977965 396 10080 0 0.033527088 -57892.409 0 -57892.409 138301.24 0.35350744 0.048431989 -0.30135816 5.0760091 2.4485366 9.9403377 397 10080 0 0.015174676 -57892.409 0 -57892.409 138301.24 0.37117298 0.022954859 -0.34860381 5.0364768 -3.0138608 1.2547086 398 10080 0 0.0074020817 -57892.409 0 -57892.409 138301.25 0.30318414 0.011966353 -0.29294425 4.9435306 -0.98744864 0.073575827 399 10080 0 0.0034721111 -57892.409 0 -57892.409 138301.25 0.27028251 0.00608048 -0.26594666 4.8248724 0.23204187 0.36716284 400 10080 0 -0.067801109 -57892.409 0 -57892.409 138301.25 0.10157927 -0.10588721 -0.19909538 2.2085966 -2.3913536 -4.7435472 401 10080 0 -0.11141814 -57892.409 0 -57892.409 138301.25 -0.097197289 -0.18175115 -0.055305985 -0.45413999 -0.90854928 -5.5008121 402 10080 0 -0.06968168 -57892.409 0 -57892.409 138301.24 -0.080929607 -0.12678278 -0.0013326557 -0.57857367 1.2858894 -1.3040797 403 10080 0 -0.030568594 -57892.409 0 -57892.409 138301.24 -0.0022531746 -0.071783453 -0.017669155 -0.58175442 -0.82862815 -0.50135471 404 10080 0 0.025688769 -57892.409 0 -57892.409 138301.24 0.028896052 0.01328291 0.034887345 -0.55848976 -0.065430087 1.5037308 405 10080 0 0.3644033 -57892.409 0 -57892.409 138301.22 0.0036641748 0.64314316 0.44640255 0.17149769 4.0777227 1.9707402 406 10080 0 0.67728387 -57892.409 0 -57892.409 138301.21 -0.0065828746 1.4061008 0.63233366 1.6536878 -3.3030027 -4.8902482 407 10080 0 0.49416348 -57892.409 0 -57892.409 138301.23 -4.341496 5.9389109 -0.11492443 24.106329 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0.34100071 -57892.409 0 -57892.409 138301.22 0.59049747 -0.25742052 0.68992517 -0.0030320498 0.91441388 1.332514 433 10080 0 -0.57442103 -57892.409 0 -57892.409 138301.27 0.75015989 -3.744933 1.27151 0.064019215 0.47270817 1.6422558 434 10080 0 -0.41322156 -57892.409 0 -57892.409 138301.26 0.75562004 -3.182871 1.1875863 0.09608172 -1.2406779 -0.62612548 435 10080 0 0.46580116 -57892.409 0 -57892.409 138301.21 0.46799846 0.28571775 0.64368727 0.1192818 1.4310598 -2.2056781 436 10080 0 1.6600655 -57892.409 0 -57892.409 138301.15 -0.61969208 6.9327459 -1.3328573 0.059386868 1.3249522 -1.897451 437 10080 0 1.0151912 -57892.409 0 -57892.409 138301.18 -1.0291674 5.8845188 -1.8097778 0.026408213 -0.70315331 -0.72470837 438 10080 0 -0.16346528 -57892.409 0 -57892.409 138301.24 -1.1938492 2.2620326 -1.5585792 0.017229006 1.602712 1.633341 439 10080 0 -1.0597522 -57892.409 0 -57892.409 138301.29 -0.96583642 -1.2162342 -0.99718594 0.03500544 0.36859299 1.3439727 440 10080 0 -0.65617562 -57892.409 0 -57892.409 138301.27 -0.57144173 -0.78383987 -0.61324526 0.050880081 -0.36586727 0.24528194 441 10080 0 0.086654313 -57892.409 0 -57892.409 138301.23 0.10800892 0.027406254 0.12454776 0.064284989 0.71091691 -0.073254419 442 10080 0 1.2502738 -57892.409 0 -57892.409 138301.17 1.2072739 1.3444557 1.1990917 0.07566833 -0.67931855 -1.3501324 443 10080 0 4.6903396 -57892.409 0 -57892.409 138300.99 4.0777474 5.7686896 4.2245818 -0.05292491 2.1901437 3.0423432 444 10080 0 7.7789721 -57892.409 0 -57892.409 138300.83 5.847772 11.533525 5.9556189 -0.46267717 -7.0785256 2.766628 445 10080 0 9.5621037 -57892.409 0 -57892.409 138300.69 -47.176741 107.69459 -31.831536 -19.114585 10.351759 25.245949 446 10080 0 0.22743404 -57892.409 0 -57892.409 138301.14 -83.87187 144.13695 -59.582778 -37.831144 -27.896507 -17.864914 447 10080 0 -20.541702 -57892.41 0 -57892.41 138302.12 -109.34573 120.28911 -72.56849 -77.226313 50.440677 -20.616154 448 10080 0 -23.561428 -57892.41 0 -57892.41 138302.18 -74.729676 46.046375 -42.000983 -118.28119 -34.841882 -35.315503 449 10080 0 -12.436127 -57892.41 0 -57892.41 138301.57 -40.542417 14.914567 -11.680531 -129.2617 8.3482901 11.615249 450 10080 0 15.003963 -57892.411 0 -57892.411 138300.13 18.883572 -6.4502623 32.578578 -122.21553 -20.333104 -5.9962993 451 10080 0 20.301152 -57892.411 0 -57892.411 138299.85 38.444222 -21.977259 44.436492 -112.01537 17.795559 6.2621963 452 10080 0 -5.1633455 -57892.411 0 -57892.411 138301.19 29.982346 -61.093298 15.620916 -69.674746 -15.031082 -20.104386 453 10080 0 -11.140434 -57892.411 0 -57892.411 138301.51 15.506883 -50.331279 1.4030933 -47.889313 23.755441 12.313313 454 10080 0 -10.201383 -57892.411 0 -57892.411 138301.48 -11.795564 1.4269051 -20.235491 -2.9302184 -2.6911575 21.729751 455 10080 0 -4.6424374 -57892.411 0 -57892.411 138301.19 -9.3171388 10.190001 -14.800174 3.2405255 -5.7522578 2.6140294 456 10080 0 -2.4620336 -57892.411 0 -57892.411 138301.08 -6.1488537 8.9875162 -10.224763 3.2822646 3.5630298 3.043621 457 10080 0 0.91574352 -57892.411 0 -57892.411 138300.9 -0.52177884 5.9244952 -2.6554858 3.3201697 1.1139902 -2.9301886 458 10080 0 0.58798066 -57892.411 0 -57892.411 138300.92 0.18879557 2.7345455 -1.1593991 3.1162273 -1.5066316 -0.064957761 459 10080 0 0.19804996 -57892.411 0 -57892.411 138300.94 0.18793916 1.0222392 -0.61602843 2.9671511 0.55789779 1.5574804 460 10080 0 -0.66841133 -57892.411 0 -57892.411 138300.98 0.087540454 -2.4525404 0.35976594 2.5493216 0.73774301 0.12966847 461 10080 0 -0.43903009 -57892.411 0 -57892.411 138300.97 0.26603483 -2.0795228 0.49639772 2.4114236 -0.55721898 -0.48760431 462 10080 0 0.92612813 -57892.411 0 -57892.411 138300.9 0.9253734 1.0509888 0.8020222 1.6999449 -0.014868635 0.48322703 463 10080 0 -0.57891877 -57892.411 0 -57892.411 138300.98 -0.8875689 0.37963483 -1.2288222 1.0145486 -0.097403791 -1.1540582 464 10080 0 -2.1352713 -57892.411 0 -57892.411 138301.06 -2.6470847 -0.59842163 -3.1603075 -0.38893603 1.4454885 0.36515935 465 10080 0 -2.4589891 -57892.411 0 -57892.411 138301.07 -2.9757698 -0.77360254 -3.627595 -1.7671371 -0.16857225 0.65733366 466 10080 0 1.4836456 -57892.411 0 -57892.411 138300.87 1.3297495 1.882275 1.2389123 -2.1124707 -0.4046639 -0.95362315 467 10080 0 2.0588388 -57892.411 0 -57892.411 138300.84 2.0441206 1.8704089 2.2619868 -2.1623967 0.62367707 -0.25623055 468 10080 0 0.33666937 -57892.411 0 -57892.411 138300.93 0.50072149 -0.52538461 1.0346713 -2.0667494 -0.61727554 0.48525196 469 10080 0 -1.9044685 -57892.411 0 -57892.411 138301.04 -1.8686383 -2.7031248 -1.1416424 -1.7229969 1.6514466 0.70156115 470 10080 0 -4.8480129 -57892.411 0 -57892.411 138301.2 -5.0259697 -5.3130185 -4.2050503 -1.0342157 2.1543741 -0.58438474 471 10080 0 -4.7941451 -57892.411 0 -57892.411 138301.2 -5.0674264 -4.813306 -4.501703 -0.357722 -1.7679764 -2.3945443 472 10080 0 0.48803805 -57892.411 0 -57892.411 138300.92 0.039512779 1.3589892 0.065612195 0.93714209 -1.3781751 0.83541742 473 10080 0 0.53628862 -57892.411 0 -57892.411 138300.92 0.14988232 1.2468081 0.21217548 0.98187353 0.94366052 0.92284954 474 10080 0 0.2272637 -57892.411 0 -57892.411 138300.94 0.095211376 0.50145954 0.085120178 0.99639011 1.2036699 -0.79950117 475 10080 0 0.14657919 -57892.411 0 -57892.411 138300.94 0.076452628 0.33788042 0.025404511 0.98189385 0.58286539 -0.99322981 476 10080 0 0.070297185 -57892.411 0 -57892.411 138300.94 0.048993748 0.21356298 -0.051665172 0.92945587 -0.28675878 -0.33489981 477 10080 0 0.021200387 -57892.411 0 -57892.411 138300.95 0.015739617 0.12035506 -0.072493513 0.88170992 0.19473087 0.24717413 478 10080 0 -0.43647263 -57892.411 0 -57892.411 138300.97 -0.11308172 -0.94043032 -0.25590585 0.19983108 -2.2116497 -0.46907968 479 10080 0 -3.0415839 -57892.411 0 -57892.411 138301.1 -0.76803602 -7.7636629 -0.59305262 -5.2524314 -1.9181563 1.1283373 480 10080 0 -1.6113208 -57892.411 0 -57892.411 138301.03 0.17922587 -5.6374172 0.62422878 -5.8865669 2.0995019 1.2784863 481 10080 0 0.77046635 -57892.411 0 -57892.411 138300.9 1.5673943 -1.4043211 2.1483259 -6.233191 1.2360684 -1.2449989 482 10080 0 0.44839915 -57892.411 0 -57892.411 138300.92 0.962929 -1.0774519 1.4597203 -6.0215202 -0.95171577 -0.75746235 483 10080 0 -0.32849548 -57892.411 0 -57892.411 138300.96 -0.55371817 -0.44006123 0.0082929609 -5.3739956 0.92038033 2.2058253 484 10080 0 -2.1772476 -57892.411 0 -57892.411 138301.06 -4.6256077 2.1506213 -4.0567564 -2.6615655 -0.32482972 3.1045635 485 10080 0 -1.2703915 -57892.411 0 -57892.411 138301.01 -3.8528897 3.3660667 -3.3243513 -1.2462829 -1.0139952 -0.83961002 486 10080 0 -0.37854993 -57892.411 0 -57892.411 138300.97 -2.3636965 3.0911674 -1.8631208 -0.91720006 1.0686915 -0.25137851 487 10080 0 1.2652345 -57892.411 0 -57892.411 138300.88 1.3284329 1.053143 1.4141276 -0.44687252 -1.0991746 -0.25166988 488 10080 0 1.2993688 -57892.411 0 -57892.411 138300.88 1.5745167 0.69524085 1.6283487 -0.3932562 -0.86180902 -0.07032781 489 10080 0 1.0447849 -57892.411 0 -57892.411 138300.89 1.2814983 0.49800665 1.3548498 -0.38935719 -0.24114944 0.123655 490 10080 0 1.0447849 -57892.411 0 -57892.411 138300.89 1.2814983 0.49800665 1.3548498 -0.38935719 -0.24114944 0.123655 Loop time of 108.283 on 2 procs for 154 steps with 10080 atoms 50.1% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -57891.4903462756 -57892.4113050697 -57892.4113050697 Force two-norm initial, final = 467.73162 0.25332542 Force max component initial, final = 375.35811 0.11707556 Final line search alpha, max atom move = 1.0426626e-07 1.2207031e-08 Iterations, force evaluations = 154 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.711 | 65.952 | 66.192 | 3.0 | 60.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 38.794 | 38.835 | 38.876 | 0.7 | 35.86 Output | 0.012393 | 0.013794 | 0.015195 | 1.2 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.482 | | | 3.22 Nlocal: 5040 ave 5056 max 5024 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 11002 ave 11019 max 10985 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 509548 ave 512728 max 506368 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1019096 Ave neighs/atom = 101.10079 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:04:39