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 (57.62992 88.267137 16.626668) with tilt (0 -0.40069543 0) 1 by 2 by 1 MPI processor grid reading atoms ... 5616 atoms reading velocities ... 5616 velocities read_data CPU = 0.032 seconds Changing box ... triclinic box = (0 0 0) to (57.62992 88.267137 16.626668) with tilt (0 -0.40069543 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_601539325066_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 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 15 22 5 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) = 6.255 | 6.255 | 6.255 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 5616 0 4448.8206 -32379.779 0 -32379.779 84577.003 5545.4668 3518.1557 4282.8393 1071.3127 2.2670958 -35.636788 1 5616 0 4419.5376 -32379.959 0 -32379.959 84577.003 5521.3672 3492.6675 4244.5782 1070.1283 0.53636006 -34.255791 2 5616 0 4386.2801 -32380.159 0 -32380.159 84577.003 5489.1369 3454.276 4215.4273 1059.3342 -6.965128 -30.631189 3 5616 0 4374.6828 -32380.286 0 -32380.286 84577.003 5480.4283 3431.1507 4212.4696 1061.8822 -11.448051 -28.057574 4 5616 0 4368.5592 -32380.477 0 -32380.477 84577.003 5489.9804 3405.8829 4209.8142 1074.8356 -16.649098 -22.170029 5 5616 0 4377.7172 -32380.641 0 -32380.641 84577.003 5519.8079 3401.2069 4212.137 1087.8529 -20.163444 -14.059641 6 5616 0 4397.2698 -32380.726 0 -32380.726 84577.003 5545.2899 3407.3916 4239.128 1091.2975 -21.760982 -8.5353653 7 5616 0 4421.7773 -32380.837 0 -32380.837 84577.003 5603.2997 3414.4029 4247.6291 1110.9795 -20.565655 3.7205492 8 5616 0 4399.0648 -32380.996 0 -32380.996 84577.003 5611.3573 3381.8718 4203.9653 1136.5782 -15.266718 9.4215053 9 5616 0 4379.3674 -32381.138 0 -32381.138 84577.003 5608.4508 3344.5308 4185.1208 1158.0406 -10.672466 11.60701 10 5616 0 4361.1629 -32381.22 0 -32381.22 84577.003 5604.9575 3316.8978 4161.6333 1167.7492 -10.160049 12.114427 11 5616 0 4332.871 -32381.296 0 -32381.296 84577.003 5611.5685 3272.8672 4114.1773 1193.0115 -10.934731 9.94844 12 5616 0 4306.3035 -32381.439 0 -32381.439 84577.003 5605.2104 3236.9436 4076.7564 1217.8954 -12.194793 6.5268551 13 5616 0 4293.1894 -32381.533 0 -32381.533 84577.003 5602.2404 3220.4609 4056.8668 1233.7384 -11.952474 3.5694473 14 5616 0 4294.4033 -32381.59 0 -32381.59 84577.003 5605.2705 3216.3077 4061.6315 1241.9521 -11.835552 0.40044503 15 5616 0 4293.6241 -32381.636 0 -32381.636 84577.003 5612.0566 3213.7339 4055.0818 1253.8932 -11.415953 -4.1784538 16 5616 0 4296.3308 -32381.689 0 -32381.689 84577.003 5626.2259 3209.9083 4052.8582 1277.2701 -10.361774 -12.790244 17 5616 0 4298.1806 -32381.768 0 -32381.768 84577.003 5660.1197 3201.0719 4033.3503 1331.7251 -7.9573838 -27.981262 18 5616 0 4281.5555 -32381.863 0 -32381.863 84577.003 5670.3042 3176.3745 3997.9879 1365.2533 -7.1530618 -34.192833 19 5616 0 4273.0253 -32381.94 0 -32381.94 84577.003 5674.2318 3158.6276 3986.2165 1380.8297 -7.6805133 -36.635565 20 5616 0 4267.9048 -32381.976 0 -32381.976 84577.003 5676.6673 3150.9007 3976.1465 1387.5597 -8.2464148 -37.058482 21 5616 0 4265.0094 -32382.014 0 -32382.014 84577.003 5683.2619 3141.6168 3970.1494 1398.7805 -8.2452105 -37.256352 22 5616 0 4266.2288 -32382.045 0 -32382.045 84577.003 5702.8479 3134.6007 3961.2377 1422.9004 -7.7110999 -37.58537 23 5616 0 4271.6991 -32382.057 0 -32382.057 84577.003 5719.9851 3133.2673 3961.845 1441.3312 -7.0011151 -38.071218 24 5616 0 4270.7607 -32382.086 0 -32382.086 84577.003 5720.8292 3130.1118 3961.341 1444.6584 -6.4158759 -38.790126 25 5616 0 4268.9454 -32382.125 0 -32382.125 84577.003 5725.3361 3127.9018 3953.5982 1453.4491 -4.7116206 -40.137009 26 5616 0 4270.904 -32382.136 0 -32382.136 84577.003 5729.081 3128.5101 3955.1209 1457.6462 -3.9481321 -40.720758 27 5616 0 4271.0871 -32382.145 0 -32382.145 84577.003 5729.6909 3127.0474 3956.5231 1458.0753 -3.9430631 -40.81932 28 5616 0 4270.7121 -32382.161 0 -32382.161 84577.003 5738.9266 3121.2973 3951.9125 1463.8962 -3.8363443 -40.708629 29 5616 0 4272.6306 -32382.172 0 -32382.172 84577.003 5746.2344 3119.0577 3952.5997 1468.9797 -3.6596857 -40.423947 30 5616 0 4273.8776 -32382.195 0 -32382.195 84577.003 5756.2066 3116.6851 3948.7413 1478.7561 -3.0147473 -40.208726 31 5616 0 4276.8442 -32382.223 0 -32382.223 84577.003 5769.4727 3113.0116 3948.0485 1492.0913 -1.9502078 -41.393757 32 5616 0 4282.7078 -32382.253 0 -32382.253 84577.003 5795.4739 3109.4687 3943.1809 1518.5412 -0.26844175 -43.427547 33 5616 0 4298.3865 -32382.28 0 -32382.28 84577.003 5842.7353 3107.8124 3944.6119 1563.9901 2.1371347 -46.511069 34 5616 0 4303.2838 -32382.321 0 -32382.321 84577.003 5863.9241 3099.3975 3946.5297 1586.9985 2.741502 -47.610964 35 5616 0 4305.7132 -32382.402 0 -32382.402 84577.003 5902.9737 3079.4563 3934.7097 1630.0312 2.7739844 -48.695621 36 5616 0 4303.9385 -32382.438 0 -32382.438 84577.003 5914.9239 3070.1193 3926.7723 1644.3807 2.9330882 -49.678304 37 5616 0 4304.0592 -32382.444 0 -32382.444 84577.003 5916.7541 3068.5436 3926.8797 1645.9634 2.9779512 -49.923578 38 5616 0 4303.714 -32382.448 0 -32382.448 84577.003 5919.495 3066.4708 3925.1761 1647.6735 3.2016045 -50.076212 39 5616 0 4303.4556 -32382.452 0 -32382.452 84577.003 5923.9088 3062.5795 3923.8786 1650.8952 3.4653752 -50.249478 40 5616 0 4302.9208 -32382.459 0 -32382.459 84577.003 5937.8733 3052.5647 3918.3243 1661.4412 3.7602412 -51.038244 41 5616 0 4302.8927 -32382.469 0 -32382.469 84577.003 5947.848 3045.8429 3914.9872 1669.01 3.7567356 -51.540725 42 5616 0 4304.1887 -32382.48 0 -32382.48 84577.003 5956.8835 3040.7262 3914.9564 1674.9323 3.7503507 -51.477117 43 5616 0 4305.975 -32382.487 0 -32382.487 84577.003 5968.5207 3035.8829 3913.5216 1682.614 3.6924756 -51.72238 44 5616 0 4305.2775 -32382.495 0 -32382.495 84577.003 5971.08 3033.0224 3911.73 1685.4594 3.7327833 -52.142 45 5616 0 4305.2946 -32382.501 0 -32382.501 84577.003 5973.938 3030.7408 3911.2051 1688.1044 4.0808152 -52.173348 46 5616 0 4305.6073 -32382.504 0 -32382.504 84577.003 5976.2923 3029.8723 3910.6573 1689.7933 4.33141 -51.876504 47 5616 0 4306.937 -32382.507 0 -32382.507 84577.003 5981.0842 3028.4382 3911.2885 1692.3855 4.5662502 -51.709978 48 5616 0 4310.2902 -32382.512 0 -32382.512 84577.003 5995.3314 3024.1865 3911.3526 1700.7555 5.1127247 -51.12994 49 5616 0 4311.3779 -32382.518 0 -32382.518 84577.003 6001.5203 3021.3444 3911.2692 1705.1155 5.2590333 -50.701622 50 5616 0 4312.704 -32382.524 0 -32382.524 84577.003 6007.1256 3018.5328 3912.4536 1708.8759 5.2089994 -50.473223 51 5616 0 4314.0909 -32382.528 0 -32382.528 84577.003 6014.2894 3016.0721 3911.9111 1713.4804 5.3687124 -50.246313 52 5616 0 4314.608 -32382.532 0 -32382.532 84577.003 6017.8735 3014.5064 3911.444 1715.7279 5.6804401 -50.354325 53 5616 0 4315.2132 -32382.535 0 -32382.535 84577.003 6021.8234 3012.5117 3911.3046 1718.2657 5.9514762 -50.759299 54 5616 0 4315.7695 -32382.538 0 -32382.538 84577.003 6026.9712 3009.9964 3910.3408 1721.8254 6.2595453 -50.97658 55 5616 0 4315.8954 -32382.54 0 -32382.54 84577.003 6028.6573 3008.7725 3910.2563 1723.0559 6.2741762 -50.810642 56 5616 0 4316.5744 -32382.542 0 -32382.542 84577.003 6032.2979 3006.8536 3910.5717 1725.0038 6.1228076 -50.804178 57 5616 0 4318.0818 -32382.545 0 -32382.545 84577.003 6040.866 3003.3607 3910.0187 1729.3055 6.0745416 -50.979571 58 5616 0 4319.3295 -32382.549 0 -32382.549 84577.003 6047.3684 3000.7824 3909.8377 1733.112 6.4046434 -51.266244 59 5616 0 4319.5829 -32382.553 0 -32382.553 84577.003 6051.0386 2998.885 3908.8251 1735.779 6.6444838 -51.481514 60 5616 0 4320.0615 -32382.555 0 -32382.555 84577.003 6054.8002 2996.719 3908.6651 1738.6674 6.8623406 -51.49566 61 5616 0 4320.8428 -32382.557 0 -32382.557 84577.003 6059.6991 2994.4605 3908.3687 1741.7695 7.0700984 -51.567483 62 5616 0 4322.3471 -32382.561 0 -32382.561 84577.003 6067.618 2991.226 3908.1971 1745.8931 7.2581115 -51.913707 63 5616 0 4323.1484 -32382.563 0 -32382.563 84577.003 6071.7349 2989.4355 3908.2749 1748.2881 7.3108823 -52.015955 64 5616 0 4326.2362 -32382.569 0 -32382.569 84577.003 6090.4457 2980.9209 3907.3422 1760.2409 7.6329227 -52.204841 65 5616 0 4330.6988 -32382.575 0 -32382.575 84577.003 6113.4131 2971.2438 3907.4394 1774.4323 8.1114599 -52.609577 66 5616 0 4332.7097 -32382.585 0 -32382.585 84577.003 6126.1558 2965.0015 3906.9719 1782.3038 8.6390157 -53.091454 67 5616 0 4332.7929 -32382.588 0 -32382.588 84577.003 6129.9453 2963.1349 3905.2986 1784.6614 8.9292131 -53.289828 68 5616 0 4333.4746 -32382.591 0 -32382.591 84577.003 6133.08 2961.8924 3905.4514 1786.4904 9.1558636 -53.503663 69 5616 0 4333.7871 -32382.591 0 -32382.591 84577.003 6133.6742 2961.5877 3906.0995 1786.8704 9.1797877 -53.502811 70 5616 0 4334.1052 -32382.592 0 -32382.592 84577.003 6135.9901 2960.3978 3905.9278 1788.3614 9.2654684 -53.512174 71 5616 0 4338.4078 -32382.596 0 -32382.596 84577.003 6157.3926 2951.075 3906.7556 1798.759 9.92498 -54.446848 72 5616 0 4350.0667 -32382.604 0 -32382.604 84577.003 6212.6277 2929.9541 3907.6182 1826.6213 11.695673 -56.489854 73 5616 0 4364.5547 -32382.616 0 -32382.616 84577.003 6274.2941 2907.4836 3911.8865 1860.1213 13.516383 -58.643066 74 5616 0 4363.8967 -32382.621 0 -32382.621 84577.003 6275.7261 2905.3183 3910.6456 1862.0971 13.5259 -58.803767 75 5616 0 4363.3321 -32382.624 0 -32382.624 84577.003 6277.0389 2904.0098 3908.9477 1863.3543 13.655566 -58.891286 76 5616 0 4363.4192 -32382.625 0 -32382.625 84577.003 6278.1232 2903.2093 3908.9251 1863.7529 13.731791 -59.044455 77 5616 0 4362.8245 -32382.626 0 -32382.626 84577.003 6279.0561 2901.8518 3907.5654 1864.4149 13.688085 -59.357765 78 5616 0 4362.5702 -32382.627 0 -32382.627 84577.003 6280.7188 2899.901 3907.0909 1865.3559 13.654286 -59.723632 79 5616 0 4362.637 -32382.628 0 -32382.628 84577.003 6280.8483 2899.6632 3907.3996 1865.4819 13.675921 -59.68942 80 5616 0 4362.5362 -32382.628 0 -32382.628 84577.003 6281.0316 2899.2164 3907.3608 1865.7369 13.692335 -59.688955 81 5616 0 4362.3306 -32382.628 0 -32382.628 84577.003 6282.2841 2897.4922 3907.2153 1866.6054 13.730699 -59.910769 82 5616 0 4361.9851 -32382.629 0 -32382.629 84577.003 6284.5246 2894.8636 3906.5669 1868.1887 13.805493 -60.238447 83 5616 0 4362.2154 -32382.629 0 -32382.629 84577.003 6285.1246 2894.8282 3906.6934 1868.4395 13.82806 -60.286489 84 5616 0 4362.4161 -32382.629 0 -32382.629 84577.003 6285.8552 2894.6081 3906.7849 1868.7429 13.838808 -60.370586 85 5616 0 4362.4762 -32382.629 0 -32382.629 84577.003 6286.9955 2894.0468 3906.3864 1869.3141 13.856073 -60.475851 86 5616 0 4363.9715 -32382.63 0 -32382.63 84577.003 6294.5379 2890.75 3906.6265 1872.5291 14.042301 -61.136516 87 5616 0 4366.9955 -32382.631 0 -32382.631 84577.003 6310.9842 2883.5068 3906.4956 1879.9349 14.442538 -62.61715 88 5616 0 4376.987 -32382.634 0 -32382.634 84577.003 6367.6043 2856.0577 3907.299 1906.8745 15.715957 -68.367415 89 5616 0 4388.7746 -32382.637 0 -32382.637 84577.003 6432.8402 2823.3042 3910.1794 1940.2097 17.248456 -75.280561 90 5616 0 4393.9221 -32382.638 0 -32382.638 84577.003 6464.5406 2806.4998 3910.726 1957.3725 18.091882 -78.706767 91 5616 0 4392.9625 -32382.64 0 -32382.64 84577.003 6463.8847 2805.3546 3909.6483 1957.1789 18.247157 -78.596173 92 5616 0 4392.5102 -32382.641 0 -32382.641 84577.003 6464.3776 2803.7921 3909.3609 1956.6765 18.451472 -78.442941 93 5616 0 4392.6482 -32382.642 0 -32382.642 84577.003 6465.5091 2802.7236 3909.7118 1956.0837 18.64662 -78.312716 94 5616 0 4393.1248 -32382.642 0 -32382.642 84577.003 6466.7361 2802.6929 3909.9454 1955.8955 18.675666 -78.294052 95 5616 0 4394.633 -32382.643 0 -32382.643 84577.003 6469.6544 2802.8955 3911.349 1955.587 18.680549 -78.326181 96 5616 0 4395.4879 -32382.643 0 -32382.643 84577.003 6472.0449 2802.7336 3911.6853 1955.4134 18.661151 -78.44859 97 5616 0 4396.5463 -32382.643 0 -32382.643 84577.003 6475.1047 2802.4053 3912.129 1955.309 18.676573 -78.587171 98 5616 0 4396.9333 -32382.643 0 -32382.643 84577.003 6475.8614 2802.2644 3912.6739 1955.2994 18.713332 -78.658414 99 5616 0 4397.442 -32382.643 0 -32382.643 84577.003 6477.3397 2801.6887 3913.2977 1955.3743 18.804113 -78.917576 100 5616 0 4397.4264 -32382.643 0 -32382.643 84577.003 6478.0868 2801.1228 3913.0695 1955.5043 18.830784 -79.157217 101 5616 0 4397.4506 -32382.643 0 -32382.643 84577.003 6478.4013 2800.8866 3913.064 1955.571 18.845022 -79.25067 102 5616 0 4397.4578 -32382.643 0 -32382.643 84577.003 6478.4165 2800.8824 3913.0744 1955.5744 18.846133 -79.253007 103 5616 0 4397.4586 -32382.643 0 -32382.643 84577.003 6478.4184 2800.8819 3913.0755 1955.5749 18.846263 -79.253313 104 5616 0 4397.4588 -32382.643 0 -32382.643 84577.003 6478.4188 2800.8818 3913.0758 1955.575 18.846295 -79.253389 105 5616 0 4397.4589 -32382.643 0 -32382.643 84577.003 6478.4189 2800.8818 3913.0759 1955.575 18.846303 -79.253409 106 5616 0 4397.4589 -32382.643 0 -32382.643 84577.003 6478.4189 2800.8818 3913.0759 1955.575 18.846303 -79.253409 Loop time of 3.40442 on 2 procs for 106 steps with 5616 atoms 98.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -32379.7794779456 -32382.643499374 -32382.643499374 Force two-norm initial, final = 2.0768761 0.023279459 Force max component initial, final = 0.20895423 0.00077844513 Final line search alpha, max atom move = 1.5258789e-05 1.187813e-08 Iterations, force evaluations = 106 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9544 | 3.0807 | 3.2069 | 7.2 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17041 | 0.296 | 0.42159 | 23.1 | 8.69 Output | 0.0070169 | 0.0080477 | 0.0090784 | 1.1 | 0.24 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0197 | | | 0.58 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 7028.5 ave 7029 max 7028 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 397734 ave 397836 max 397632 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 795468 Ave neighs/atom = 141.64316 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 15 22 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 6.255 | 6.255 | 6.255 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 106 5616 0 4397.4589 -32382.643 0 -32382.643 84577.003 6478.4189 2800.8818 3913.0759 1955.575 18.846303 -79.253409 107 5616 0 3826.9785 -32382.694 0 -32382.694 84594.227 5862.5335 2268.4538 3349.9483 1949.738 16.392934 -72.060012 108 5616 0 3278.8315 -32382.738 0 -32382.738 84610.794 5265.7747 1761.0702 2809.6497 1943.696 14.148742 -64.798934 109 5616 0 2756.4661 -32382.775 0 -32382.775 84626.598 4691.1309 1282.5991 2295.6684 1937.5059 12.117775 -57.505271 110 5616 0 2263.9846 -32382.806 0 -32382.806 84641.514 4142.0304 837.67558 1812.2476 1931.0322 10.287146 -50.238948 111 5616 0 1806.1566 -32382.833 0 -32382.833 84655.391 3622.5046 431.69569 1364.2696 1924.2335 8.6423753 -43.036801 112 5616 0 1388.8019 -32382.855 0 -32382.855 84668.05 3137.4358 71.224193 957.74555 1916.9125 7.1797278 -36.011702 113 5616 0 1018.4496 -32382.874 0 -32382.874 84679.289 2692.5207 -236.46734 599.29547 1909.0647 5.8591935 -29.276098 114 5616 0 702.03645 -32382.89 0 -32382.89 84688.892 2293.4762 -483.56354 296.19666 1900.3035 4.6924123 -22.942249 115 5616 0 445.99824 -32382.905 0 -32382.905 84696.661 1945.9546 -662.93846 54.978579 1890.4221 3.6816741 -17.216729 116 5616 0 254.18923 -32382.92 0 -32382.92 84702.475 1653.1882 -770.39168 -120.22881 1878.907 2.8074349 -12.31775 117 5616 0 125.39501 -32382.935 0 -32382.935 84706.37 1414.3784 -807.57815 -230.61523 1865.3237 2.0985181 -8.3795514 118 5616 0 50.951875 -32382.95 0 -32382.95 84708.608 1222.2156 -784.55209 -284.80788 1848.9564 1.5696999 -5.470969 119 5616 0 15.807126 -32382.965 0 -32382.965 84709.649 1064.245 -718.75175 -298.07185 1829.2265 1.1656815 -3.531672 120 5616 0 4.5201266 -32382.978 0 -32382.978 84709.966 941.55786 -639.36652 -288.63096 1807.9513 0.95301357 -2.4675492 121 5616 0 1.1899978 -32382.99 0 -32382.99 84710.045 838.50925 -562.33172 -272.60753 1785.4639 0.77868277 -1.874661 122 5616 0 0.23317286 -32383.001 0 -32383.001 84710.052 748.27588 -492.15319 -255.42317 1761.7766 0.66552024 -1.4333575 123 5616 0 -0.011694032 -32383.011 0 -32383.011 84710.039 668.14179 -429.47606 -238.70081 1737.0092 0.57372919 -1.1509028 124 5616 0 -0.06731529 -32383.02 0 -32383.02 84710.022 596.67421 -373.96651 -222.90964 1711.2756 0.52165866 -0.91200629 125 5616 0 -0.13578504 -32383.028 0 -32383.028 84710.004 532.7606 -324.99653 -208.17142 1684.6523 0.46067725 -0.70906608 126 5616 0 -0.15466535 -32383.035 0 -32383.035 84709.986 475.73174 -281.81413 -194.3816 1657.262 0.39763385 -0.53167195 127 5616 0 -0.18255129 -32383.042 0 -32383.042 84709.968 424.84312 -243.84 -181.55078 1629.1283 0.35997315 -0.38034888 128 5616 0 -0.23867994 -32383.049 0 -32383.049 84709.95 379.44737 -210.52539 -169.63801 1600.3428 0.32369528 -0.25347996 129 5616 0 -0.30886136 -32383.056 0 -32383.056 84709.932 338.99319 -181.35336 -158.56641 1570.9706 0.2826259 -0.17913993 130 5616 0 -0.35230656 -32383.062 0 -32383.062 84709.913 303.01854 -155.81249 -148.26297 1541.0426 0.23133682 -0.078164515 131 5616 0 -0.44173872 -32383.068 0 -32383.068 84709.893 270.99619 -133.58279 -138.73862 1510.6186 0.20754578 0.033434687 132 5616 0 -0.43273955 -32383.073 0 -32383.073 84709.872 242.69051 -114.13414 -129.85459 1479.7984 0.18012435 0.097202167 133 5616 0 -0.46970797 -32383.079 0 -32383.079 84709.851 217.55433 -97.317989 -121.64546 1448.5437 0.16363638 0.17357226 134 5616 0 -0.51258518 -32383.084 0 -32383.084 84709.83 195.26543 -82.745118 -114.05806 1416.9235 0.15917205 0.20498118 135 5616 0 -0.51969104 -32383.089 0 -32383.089 84709.808 175.60725 -70.117136 -107.04918 1385.0212 0.094682705 0.24675694 136 5616 0 -0.53338164 -32383.094 0 -32383.094 84709.786 158.22249 -59.275985 -100.54665 1352.7813 0.13179925 0.31076409 137 5616 0 -0.56990642 -32383.099 0 -32383.099 84709.764 142.85542 -50.00513 -94.560012 1320.3047 0.047273566 0.31625485 138 5616 0 -0.55957746 -32383.104 0 -32383.104 84709.741 129.3594 -42.025971 -89.012159 1287.6019 0.12798084 0.36366766 139 5616 0 -0.53887151 -32383.108 0 -32383.108 84709.718 117.46084 -35.2082 -83.869255 1254.6736 0.01872294 0.34323945 140 5616 0 -0.56541717 -32383.113 0 -32383.113 84709.696 106.94985 -29.488707 -79.157393 1221.5658 0.11426794 0.41057361 141 5616 0 -0.51343921 -32383.117 0 -32383.117 84709.672 97.778337 -24.565749 -74.752905 1188.2981 -0.0077531145 0.37094334 142 5616 0 -0.53149002 -32383.121 0 -32383.121 84709.651 89.640393 -20.497434 -70.737429 1154.8853 0.12021727 0.41858058 143 5616 0 -0.49920278 -32383.125 0 -32383.125 84709.628 82.543251 -17.039294 -67.001565 1121.3711 -0.046215991 0.37340641 144 5616 0 -0.49239903 -32383.129 0 -32383.129 84709.606 76.210911 -14.156668 -63.53144 1087.7084 0.11655728 0.43755773 145 5616 0 -0.47234364 -32383.132 0 -32383.132 84709.585 70.63588 -11.758075 -60.294836 1053.9353 -0.079860802 0.35866221 146 5616 0 -0.45627693 -32383.136 0 -32383.136 84709.563 65.678461 -9.7826821 -57.26461 1020.0815 0.17028671 0.46824281 147 5616 0 -0.44561112 -32383.139 0 -32383.139 84709.542 61.28099 -8.1391668 -54.478656 986.14698 -0.1920963 0.2860017 148 5616 0 -0.38135654 -32383.143 0 -32383.143 84709.52 57.382225 -6.7422927 -51.784001 952.15525 0.34182754 0.52584492 149 5616 0 -0.41102193 -32383.146 0 -32383.146 84709.501 53.789361 -5.6842863 -49.33814 918.07971 -0.51402975 0.1386142 150 5616 0 -0.34959874 -32383.149 0 -32383.149 84709.48 50.611137 -4.7349078 -46.925026 883.99379 0.94223117 0.75417988 151 5616 0 -0.34181071 -32383.152 0 -32383.152 84709.461 47.726825 -4.0018002 -44.750457 849.86312 -1.6828992 -0.37239938 152 5616 0 -0.31571977 -32383.155 0 -32383.155 84709.442 44.946848 -3.3916061 -42.502401 815.65733 3.2826117 1.7711456 153 5616 0 -0.26289032 -32383.157 0 -32383.157 84709.424 42.669787 -2.86133 -40.597128 781.48959 -6.7464015 -2.6029013 154 5616 0 -0.2937091 -32383.16 0 -32383.16 84709.407 39.908729 -2.5192056 -38.270651 747.17965 14.837611 6.7715081 155 5616 0 -0.23251682 -32383.162 0 -32383.162 84709.388 38.623681 -2.1567407 -37.164491 713.04568 -34.727852 -14.790431 156 5616 0 -0.22007455 -32383.165 0 -32383.165 84709.372 34.786768 -1.8598973 -33.587095 678.50485 61.144605 26.875153 157 5616 0 -0.20647071 -32383.167 0 -32383.167 84709.356 34.188072 -1.6245948 -33.18289 644.43239 -19.964656 -8.4055929 158 5616 0 -0.19597073 -32383.169 0 -32383.169 84709.34 31.409825 -1.441471 -30.556266 610.01287 26.371332 11.737688 159 5616 0 -0.11853429 -32383.171 0 -32383.171 84709.324 31.038229 -1.2133243 -30.180508 575.92529 -56.517549 -24.296413 160 5616 0 -0.16784663 -32383.173 0 -32383.173 84709.31 27.592422 -1.1323662 -26.963595 541.33985 30.239641 13.315577 161 5616 0 -0.10909062 -32383.175 0 -32383.175 84709.296 26.778869 -0.96018569 -26.145955 507.19962 -23.091833 -9.7810931 162 5616 0 -0.095384084 -32383.176 0 -32383.176 84709.283 23.684202 -0.83873404 -23.13162 472.69055 48.585173 21.260784 163 5616 0 -0.11508385 -32383.178 0 -32383.178 84709.271 23.358153 -0.77798527 -22.925419 438.58809 -34.89973 -14.922224 164 5616 0 -0.093297937 -32383.179 0 -32383.179 84709.258 20.702357 -0.69450262 -20.287748 404.09357 15.091127 6.6853344 165 5616 0 -0.06238683 -32383.18 0 -32383.18 84709.246 19.965965 -0.58577587 -19.56735 369.88928 -43.009064 -18.43547 166 5616 0 -0.034642144 -32383.181 0 -32383.181 84709.234 16.566942 -0.50943848 -16.16143 335.28102 49.00956 21.36029 167 5616 0 -0.052128393 -32383.182 0 -32383.182 84709.224 15.200913 -0.4422706 -14.915028 300.99256 24.953886 10.920395 168 5616 0 -0.057715713 -32383.183 0 -32383.183 84709.221 15.656737 -0.44420652 -15.385678 292.51389 -26.670101 -11.385894 169 5616 0 0.0010465293 -32383.184 0 -32383.184 84709.21 13.15203 -0.32139957 -12.827491 258.10815 18.481079 8.0729669 170 5616 0 -0.053742878 -32383.184 0 -32383.184 84709.204 12.766625 -0.32586259 -12.601991 223.9422 -66.387883 -28.545638 171 5616 0 -0.092311314 -32383.185 0 -32383.185 84709.197 10.911599 -0.30475288 -10.88378 189.5845 -64.608822 -27.758256 172 5616 0 -0.085229591 -32383.185 0 -32383.185 84709.195 9.4275595 -0.30175368 -9.3814946 186.2698 11.960971 5.21382 173 5616 0 0.39054834 -32383.185 0 -32383.185 84709.173 8.002461 0.23506952 -7.0658855 151.91282 18.120995 7.9591164 174 5616 0 0.19685449 -32383.185 0 -32383.185 84709.179 7.9991423 0.042120238 -7.450699 149.81034 1.0761286 0.5897326 175 5616 0 -1.5828004 -32383.186 0 -32383.186 84709.226 4.7520822 -1.7155219 -7.7849616 115.53024 -16.873347 -7.6068738 176 5616 0 -0.61706856 -32383.186 0 -32383.186 84709.196 5.1053652 -0.73746843 -6.2191024 111.18111 4.6401514 1.8463125 177 5616 0 6.5607127 -32383.186 0 -32383.186 84708.97 10.889222 6.5099659 2.2829498 76.843104 -19.375026 -6.7013784 178 5616 0 4.7441987 -32383.186 0 -32383.186 84709.024 8.630965 4.6958619 0.90576906 72.508379 -7.2718776 -1.8207252 179 5616 0 2.1303196 -32383.186 0 -32383.186 84709.103 5.8373451 2.0652765 -1.5116629 71.420318 0.38891725 0.88913861 180 5616 0 0.91625338 -32383.186 0 -32383.186 84709.14 4.5765381 0.84543017 -2.6732082 70.348784 0.021817833 0.40494364 181 5616 0 -7.4238814 -32383.186 0 -32383.186 84709.391 -4.6205118 -7.5122802 -10.138852 53.198148 -0.99069103 -2.8040107 182 5616 0 37.016687 -32383.186 0 -32383.186 84708.035 39.023518 37.181142 34.845402 44.420504 13.343315 15.362653 183 5616 0 72.800307 -32383.186 0 -32383.186 84706.941 73.992102 73.173975 71.234844 27.09709 5.3009099 23.994626 184 5616 0 51.135747 -32383.186 0 -32383.186 84707.6 52.303518 51.388387 49.715337 22.875279 -2.5367885 15.965842 185 5616 0 50.947923 -32383.186 0 -32383.186 84707.606 52.115869 51.199472 49.528429 22.873627 -2.5305862 15.916227 186 5616 0 50.854065 -32383.186 0 -32383.186 84707.609 52.022098 51.105068 49.435028 22.872797 -2.5274793 15.891422 187 5616 0 50.807149 -32383.186 0 -32383.186 84707.61 51.975226 51.057879 49.388341 22.872381 -2.5259243 15.87902 188 5616 0 50.807149 -32383.186 0 -32383.186 84707.61 51.975226 51.057879 49.388341 22.872381 -2.5259243 15.87902 Loop time of 4.10887 on 2 procs for 82 steps with 5616 atoms 64.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -32382.643499374 -32383.1862315879 -32383.1862315879 Force two-norm initial, final = 431.58759 5.5898459 Force max component initial, final = 341.98808 2.9108152 Final line search alpha, max atom move = 2.6210508e-10 7.6293945e-10 Iterations, force evaluations = 82 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1085 | 1.1162 | 1.1239 | 0.7 | 27.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058589 | 0.066014 | 0.073439 | 2.9 | 1.61 Output | 0.0040068 | 0.004564 | 0.0051211 | 0.8 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.922 | | | 71.12 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 7051 ave 7061 max 7041 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 397050 ave 397596 max 396504 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 794100 Ave neighs/atom = 141.39957 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:14