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 (57.629916 88.26713 16.626667) with tilt (0 -0.4006954 0) 1 by 2 by 1 MPI processor grid reading atoms ... 5616 atoms reading velocities ... 5616 velocities read_data CPU = 0.034 seconds Changing box ... triclinic box = (0 0 0) to (57.629916 88.26713 16.626667) with tilt (0 -0.4006954 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_102190350384_005#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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 4461.1732 -32379.781 0 -32379.781 84576.984 5557.0729 3530.5329 4295.9137 1071.124 2.2229036 -35.449537 1 5616 0 4431.9106 -32379.961 0 -32379.961 84576.984 5532.9077 3505.1596 4257.6645 1069.379 0.58566777 -34.102073 2 5616 0 4399.2142 -32380.16 0 -32380.16 84576.984 5500.8776 3467.6955 4229.0694 1057.6202 -7.2108237 -30.734066 3 5616 0 4390.0373 -32380.288 0 -32380.288 84576.984 5494.5539 3447.249 4228.3089 1059.4534 -11.611367 -28.06232 4 5616 0 4383.7123 -32380.478 0 -32380.478 84576.984 5503.1315 3422.2489 4225.7566 1071.9409 -16.732821 -22.090388 5 5616 0 4392.3083 -32380.642 0 -32380.642 84576.984 5532.0894 3416.7049 4228.1305 1085.226 -20.127566 -13.995636 6 5616 0 4409.5159 -32380.728 0 -32380.728 84576.984 5555.4175 3420.1548 4252.9755 1088.8514 -21.698202 -8.5585961 7 5616 0 4428.2682 -32380.843 0 -32380.843 84576.984 5608.2855 3420.0746 4256.4444 1108.5567 -20.765003 3.85232 8 5616 0 4404.8213 -32380.999 0 -32380.999 84576.984 5615.5246 3386.7798 4212.1597 1134.4285 -15.029978 9.2879543 9 5616 0 4381.9128 -32381.139 0 -32381.139 84576.984 5609.5427 3346.4564 4189.7392 1155.8157 -10.543098 11.671315 10 5616 0 4370.8201 -32381.212 0 -32381.212 84576.984 5604.5052 3330.2017 4177.7535 1159.3351 -10.836624 11.594277 11 5616 0 4348.7965 -32381.289 0 -32381.289 84576.984 5595.1775 3301.7564 4149.4555 1163.7205 -11.158669 9.1413257 12 5616 0 4299.2309 -32381.395 0 -32381.395 84576.984 5580.1053 3237.9195 4079.6678 1190.7819 -12.528106 -1.2465715 13 5616 0 4272.596 -32381.482 0 -32381.482 84576.984 5585.6491 3193.9951 4038.1439 1234.6546 -18.605851 -15.594683 14 5616 0 4269.9573 -32381.572 0 -32381.572 84576.984 5584.5789 3185.7782 4039.515 1246.1534 -17.329997 -16.503074 15 5616 0 4272.4685 -32381.647 0 -32381.647 84576.984 5590.1629 3186.6575 4040.5852 1259.2276 -15.166715 -18.042241 16 5616 0 4275.0353 -32381.678 0 -32381.678 84576.984 5594.1058 3188.7602 4042.24 1262.0336 -14.821098 -19.21029 17 5616 0 4275.2707 -32381.713 0 -32381.713 84576.984 5601.727 3189.0989 4034.9861 1271.1312 -13.343212 -20.862526 18 5616 0 4278.0535 -32381.765 0 -32381.765 84576.984 5616.2558 3188.01 4029.8947 1289.0531 -10.492668 -24.447875 19 5616 0 4291.0288 -32381.838 0 -32381.838 84576.984 5661.5543 3187.5417 4023.9906 1341.1456 -3.3218003 -31.846676 20 5616 0 4316.2072 -32381.867 0 -32381.867 84576.984 5724.5008 3199.8618 4024.2589 1397.7435 3.7001535 -37.766905 21 5616 0 4314.0655 -32381.923 0 -32381.923 84576.984 5729.9141 3195.5107 4016.7718 1407.1507 3.9516398 -38.810197 22 5616 0 4302.817 -32381.997 0 -32381.997 84576.984 5722.156 3179.6938 4006.6011 1404.713 1.3033019 -40.421907 23 5616 0 4293.5379 -32382.032 0 -32382.032 84576.984 5717.5191 3168.0741 3995.0207 1408.6337 -0.22534825 -41.761621 24 5616 0 4289.5208 -32382.051 0 -32382.051 84576.984 5714.6722 3161.0464 3992.844 1412.0574 -0.91935177 -42.72258 25 5616 0 4282.2558 -32382.067 0 -32382.067 84576.984 5713.6831 3151.3704 3981.7138 1420.1208 -1.8638495 -44.225798 26 5616 0 4273.8671 -32382.096 0 -32382.096 84576.984 5722.0425 3131.6201 3967.9386 1446.8392 -4.9778739 -49.461134 27 5616 0 4272.3263 -32382.119 0 -32382.119 84576.984 5725.4969 3125.8201 3965.6619 1454.0034 -5.5594973 -50.925084 28 5616 0 4269.9723 -32382.137 0 -32382.137 84576.984 5728.6059 3122.0339 3959.2772 1458.5788 -5.1708558 -50.947053 29 5616 0 4271.9036 -32382.164 0 -32382.164 84576.984 5737.1955 3118.8575 3959.6577 1465.6016 -3.5339781 -50.20294 30 5616 0 4274.5222 -32382.192 0 -32382.192 84576.984 5752.1393 3115.5445 3955.8827 1478.6367 -1.5738303 -49.076556 31 5616 0 4281.307 -32382.211 0 -32382.211 84576.984 5770.8523 3114.7593 3958.3092 1493.1596 0.25695308 -48.268431 32 5616 0 4282.7573 -32382.225 0 -32382.225 84576.984 5775.4616 3113.6028 3959.2077 1496.9179 0.39198627 -48.480716 33 5616 0 4282.2436 -32382.241 0 -32382.241 84576.984 5782.7362 3111.3565 3952.6382 1504.1804 0.081818353 -49.089572 34 5616 0 4284.8657 -32382.258 0 -32382.258 84576.984 5794.9315 3109.4858 3950.1798 1516.505 -0.57181628 -50.599415 35 5616 0 4285.708 -32382.27 0 -32382.27 84576.984 5797.0611 3107.1045 3952.9585 1520.5597 -0.50699676 -50.837139 36 5616 0 4285.854 -32382.279 0 -32382.279 84576.984 5801.6223 3104.5328 3951.4069 1526.3049 -0.19653192 -50.980987 37 5616 0 4284.5627 -32382.288 0 -32382.288 84576.984 5803.4382 3102.4367 3947.8131 1528.972 -0.24631867 -51.179553 38 5616 0 4284.4478 -32382.298 0 -32382.298 84576.984 5806.9964 3099.9257 3946.4211 1533.081 -0.15271534 -51.441248 39 5616 0 4284.9825 -32382.302 0 -32382.302 84576.984 5809.073 3098.6763 3947.1983 1535.7586 0.074455331 -51.414434 40 5616 0 4285.7093 -32382.309 0 -32382.309 84576.984 5817.3424 3094.8865 3944.8991 1544.4928 0.75637297 -51.52302 41 5616 0 4285.2315 -32382.326 0 -32382.326 84576.984 5825.1492 3089.7724 3940.7729 1553.1709 1.2770975 -52.034701 42 5616 0 4285.1937 -32382.34 0 -32382.34 84576.984 5830.3025 3085.9292 3939.3493 1559.0158 1.2790227 -52.553887 43 5616 0 4285.5646 -32382.346 0 -32382.346 84576.984 5834.0725 3084.5855 3938.0358 1562.1798 1.2614152 -52.640436 44 5616 0 4290.7464 -32382.361 0 -32382.361 84576.984 5850.7453 3081.0776 3940.4162 1574.0298 1.4814161 -53.431949 45 5616 0 4310.2052 -32382.428 0 -32382.428 84576.984 5933.9459 3062.4884 3934.1812 1646.8101 2.2289707 -56.02565 46 5616 0 4336.178 -32382.488 0 -32382.488 84576.984 6034.8086 3040.8954 3932.8301 1741.7859 3.2781316 -59.089005 47 5616 0 4368.4526 -32382.529 0 -32382.529 84576.984 6139.5952 3024.9048 3940.8577 1843.04 5.3973646 -61.707645 48 5616 0 4376.5685 -32382.559 0 -32382.559 84576.984 6184.2834 3010.2693 3935.1529 1895.7992 7.1543426 -62.211623 49 5616 0 4371.0304 -32382.575 0 -32382.575 84576.984 6181.7167 3002.0368 3929.3377 1897.1985 7.7572859 -61.981188 50 5616 0 4364.4597 -32382.589 0 -32382.589 84576.984 6179.1796 2991.5577 3922.6417 1894.887 8.8658946 -61.634633 51 5616 0 4360.7082 -32382.599 0 -32382.599 84576.984 6179.5032 2982.8995 3919.7219 1891.628 10.392689 -61.189123 52 5616 0 4361.7249 -32382.603 0 -32382.603 84576.984 6182.1415 2982.9974 3920.0359 1891.0729 10.35568 -61.086876 53 5616 0 4365.0778 -32382.606 0 -32382.606 84576.984 6189.5725 2983.1829 3922.4781 1889.0352 10.377723 -60.891636 54 5616 0 4367.0515 -32382.609 0 -32382.609 84576.984 6197.3355 2980.7108 3923.1082 1886.571 10.534963 -60.715304 55 5616 0 4366.2308 -32382.611 0 -32382.611 84576.984 6200.8116 2976.7723 3921.1085 1885.0299 10.675659 -60.490157 56 5616 0 4363.4635 -32382.614 0 -32382.614 84576.984 6202.1912 2970.5978 3917.6015 1883.4305 10.881681 -60.260608 57 5616 0 4362.2924 -32382.615 0 -32382.615 84576.984 6204.9842 2965.6953 3916.1977 1882.0546 11.226397 -60.039524 58 5616 0 4364.2112 -32382.617 0 -32382.617 84576.984 6210.0795 2964.5828 3917.9712 1881.4759 11.479921 -59.862303 59 5616 0 4365.3515 -32382.617 0 -32382.617 84576.984 6215.1083 2962.3333 3918.6128 1880.7932 11.658714 -59.733897 60 5616 0 4364.1317 -32382.618 0 -32382.618 84576.984 6215.0896 2960.3254 3916.9802 1880.8485 11.64464 -59.761547 61 5616 0 4363.6004 -32382.619 0 -32382.619 84576.984 6216.5424 2958.0746 3916.1842 1881.2211 11.574301 -59.750803 62 5616 0 4363.5479 -32382.619 0 -32382.619 84576.984 6218.8477 2955.7385 3916.0574 1881.3389 11.538308 -59.786597 63 5616 0 4364.1032 -32382.62 0 -32382.62 84576.984 6222.3311 2953.7186 3916.2599 1881.161 11.612748 -59.789066 64 5616 0 4365.21 -32382.62 0 -32382.62 84576.984 6227.3173 2951.517 3916.7957 1881.2962 11.736064 -59.757268 65 5616 0 4365.346 -32382.621 0 -32382.621 84576.984 6229.0166 2950.1207 3916.9005 1881.5968 11.750447 -59.751813 66 5616 0 4364.7637 -32382.622 0 -32382.622 84576.984 6229.6866 2948.3852 3916.2194 1881.7002 11.75313 -59.807925 67 5616 0 4364.2961 -32382.622 0 -32382.622 84576.984 6230.8117 2946.7286 3915.3478 1881.8163 11.801958 -59.823353 68 5616 0 4364.9159 -32382.623 0 -32382.623 84576.984 6239.4649 2939.8576 3915.4251 1882.2643 12.018383 -60.012721 69 5616 0 4366.381 -32382.625 0 -32382.625 84576.984 6253.0147 2930.3946 3915.7338 1883.2493 12.216599 -60.344345 70 5616 0 4369.1653 -32382.629 0 -32382.629 84576.984 6286.7516 2905.8367 3914.9075 1886.0366 12.742514 -61.220809 71 5616 0 4370.3645 -32382.632 0 -32382.632 84576.984 6307.8241 2889.8338 3913.4356 1887.9822 13.165366 -61.864102 72 5616 0 4371.1469 -32382.633 0 -32382.633 84576.984 6312.4398 2887.3581 3913.6428 1888.4202 13.311857 -61.93582 73 5616 0 4371.9233 -32382.633 0 -32382.633 84576.984 6315.909 2885.6407 3914.2201 1888.8024 13.365576 -61.99441 74 5616 0 4372.5669 -32382.634 0 -32382.634 84576.984 6321.2169 2882.2384 3914.2455 1889.8839 13.32755 -62.243053 75 5616 0 4373.0156 -32382.634 0 -32382.634 84576.984 6326.0336 2879.1652 3913.8481 1890.9963 13.27124 -62.563907 76 5616 0 4373.4039 -32382.635 0 -32382.635 84576.984 6329.0189 2877.2827 3913.9101 1891.5847 13.29848 -62.841671 77 5616 0 4373.6737 -32382.635 0 -32382.635 84576.984 6330.4395 2876.4531 3914.1285 1891.8906 13.352091 -62.974743 78 5616 0 4374.06 -32382.635 0 -32382.635 84576.984 6332.3996 2875.4444 3914.336 1892.4938 13.452335 -63.182151 79 5616 0 4374.4596 -32382.636 0 -32382.636 84576.984 6334.5943 2874.1084 3914.6762 1893.1649 13.555564 -63.456394 80 5616 0 4374.4495 -32382.636 0 -32382.636 84576.984 6334.8178 2873.8622 3914.6686 1893.2662 13.558975 -63.521065 81 5616 0 4374.4716 -32382.636 0 -32382.636 84576.984 6335.554 2873.2941 3914.5668 1893.6478 13.536047 -63.675161 82 5616 0 4375.0173 -32382.636 0 -32382.636 84576.984 6337.994 2872.2462 3914.8118 1894.6641 13.601267 -63.983572 83 5616 0 4376.3225 -32382.636 0 -32382.636 84576.984 6343.9865 2869.7657 3915.2153 1897.1002 13.663559 -64.807914 84 5616 0 4378.1702 -32382.637 0 -32382.637 84576.984 6353.2385 2865.4322 3915.84 1900.7564 13.731121 -66.321989 85 5616 0 4380.6514 -32382.638 0 -32382.638 84576.984 6365.8897 2859.1409 3916.9235 1905.8415 13.869784 -68.31942 86 5616 0 4384.5918 -32382.639 0 -32382.639 84576.984 6385.542 2849.8349 3918.3984 1914.1825 14.165331 -71.370149 87 5616 0 4388.9396 -32382.64 0 -32382.64 84576.984 6407.1169 2839.2771 3920.4248 1923.4576 14.619762 -74.835604 88 5616 0 4389.0852 -32382.64 0 -32382.64 84576.984 6408.686 2838.1128 3920.4567 1924.1209 14.654321 -75.120073 89 5616 0 4389.0085 -32382.641 0 -32382.641 84576.984 6408.7648 2837.9451 3920.3158 1924.1784 14.66377 -75.129141 90 5616 0 4388.8768 -32382.641 0 -32382.641 84576.984 6409.1631 2837.4038 3920.0636 1924.3466 14.703847 -75.131471 91 5616 0 4388.9285 -32382.641 0 -32382.641 84576.984 6409.8955 2836.9878 3919.9022 1924.6748 14.726496 -75.105202 92 5616 0 4388.9823 -32382.641 0 -32382.641 84576.984 6411.3535 2835.9604 3919.633 1925.162 14.755471 -75.149415 93 5616 0 4389.2913 -32382.641 0 -32382.641 84576.984 6417.26 2832.1853 3918.4285 1927.0976 14.886144 -75.522188 94 5616 0 4389.4763 -32382.642 0 -32382.642 84576.984 6418.9714 2831.2772 3918.1801 1927.6919 14.908421 -75.676746 95 5616 0 4389.8433 -32382.642 0 -32382.642 84576.984 6420.0603 2830.8437 3918.6259 1928.0395 14.921504 -75.929259 96 5616 0 4389.4009 -32382.642 0 -32382.642 84576.984 6419.9669 2830.1952 3918.0404 1928.2056 14.978386 -76.146456 97 5616 0 4389.5125 -32382.642 0 -32382.642 84576.984 6420.5075 2829.9127 3918.1172 1928.4676 15.009978 -76.372626 98 5616 0 4389.9709 -32382.642 0 -32382.642 84576.984 6421.2006 2830.0481 3918.6639 1928.6246 15.001405 -76.41807 99 5616 0 4390.3169 -32382.642 0 -32382.642 84576.984 6422.6544 2829.5266 3918.7695 1929.1846 15.059643 -76.666224 100 5616 0 4390.4486 -32382.642 0 -32382.642 84576.984 6423.2362 2829.3305 3918.7791 1929.4287 15.082294 -76.766234 101 5616 0 4390.4814 -32382.642 0 -32382.642 84576.984 6423.4048 2829.2864 3918.7529 1929.5166 15.081559 -76.803539 102 5616 0 4390.511 -32382.642 0 -32382.642 84576.984 6423.7938 2829.0141 3918.7251 1929.7203 15.098791 -76.919091 103 5616 0 4390.5169 -32382.643 0 -32382.643 84576.984 6423.8693 2828.9659 3918.7154 1929.7593 15.101583 -76.937071 104 5616 0 4390.5287 -32382.643 0 -32382.643 84576.984 6423.9923 2828.8973 3918.6964 1929.8184 15.104379 -76.95748 105 5616 0 4390.5577 -32382.643 0 -32382.643 84576.984 6424.1218 2828.8395 3918.7117 1929.8679 15.107623 -76.977949 106 5616 0 4390.5611 -32382.643 0 -32382.643 84576.984 6424.1378 2828.8326 3918.713 1929.8742 15.108038 -76.98064 107 5616 0 4390.7874 -32382.643 0 -32382.643 84576.984 6425.175 2828.3893 3918.7978 1930.2833 15.134458 -77.14933 108 5616 0 4391.6209 -32382.643 0 -32382.643 84576.984 6429.7365 2826.2051 3918.9211 1932.2868 15.280327 -78.018671 109 5616 0 4391.7935 -32382.643 0 -32382.643 84576.984 6430.7059 2825.7424 3918.9321 1932.7198 15.311525 -78.199941 110 5616 0 4391.8423 -32382.643 0 -32382.643 84576.984 6431.142 2825.5055 3918.8795 1932.9482 15.313368 -78.287474 111 5616 0 4391.8326 -32382.643 0 -32382.643 84576.984 6431.248 2825.4161 3918.8337 1933.0164 15.314875 -78.312749 112 5616 0 4391.8439 -32382.643 0 -32382.643 84576.984 6431.3097 2825.3809 3918.841 1933.0443 15.314434 -78.322788 113 5616 0 4391.9419 -32382.643 0 -32382.643 84576.984 6431.786 2825.1375 3918.902 1933.2507 15.308661 -78.401312 114 5616 0 4392.0691 -32382.643 0 -32382.643 84576.984 6432.4206 2824.846 3918.9408 1933.5369 15.317202 -78.520043 115 5616 0 4392.2796 -32382.643 0 -32382.643 84576.984 6433.5002 2824.3631 3918.9755 1934.0506 15.351376 -78.758134 116 5616 0 4392.4288 -32382.643 0 -32382.643 84576.984 6434.6421 2823.6861 3918.9581 1934.6207 15.384171 -79.019737 117 5616 0 4392.7585 -32382.643 0 -32382.643 84576.984 6436.4882 2822.7542 3919.033 1935.4487 15.413677 -79.418675 118 5616 0 4394.1872 -32382.643 0 -32382.643 84576.984 6443.9831 2819.0964 3919.482 1938.7433 15.57924 -80.998889 119 5616 0 4396.2408 -32382.644 0 -32382.644 84576.984 6454.696 2813.9155 3920.1109 1943.5724 15.87775 -83.266444 120 5616 0 4399.634 -32382.644 0 -32382.644 84576.984 6473.6304 2804.5957 3920.676 1952.5359 16.47353 -87.408696 121 5616 0 4403.6295 -32382.645 0 -32382.645 84576.984 6494.4376 2794.5296 3921.9213 1962.1155 16.877072 -91.911533 122 5616 0 4406.2615 -32382.645 0 -32382.645 84576.984 6508.8886 2787.308 3922.588 1968.8865 17.105487 -95.131596 123 5616 0 4406.9933 -32382.646 0 -32382.646 84576.984 6513.5798 2784.8672 3922.5329 1971.0893 17.187541 -96.224365 124 5616 0 4408.2587 -32382.646 0 -32382.646 84576.984 6519.3751 2782.3972 3923.0038 1973.3648 17.252042 -97.552393 125 5616 0 4408.4763 -32382.646 0 -32382.646 84576.984 6520.3596 2781.9796 3923.0897 1973.7472 17.259451 -97.782553 126 5616 0 4408.5193 -32382.646 0 -32382.646 84576.984 6520.5805 2781.8562 3923.1211 1973.8203 17.26224 -97.863227 127 5616 0 4408.5173 -32382.646 0 -32382.646 84576.984 6520.6159 2781.8149 3923.1212 1973.8207 17.262401 -97.886273 128 5616 0 4408.5167 -32382.646 0 -32382.646 84576.984 6520.6244 2781.8055 3923.1204 1973.8206 17.262443 -97.891827 129 5616 0 4408.5165 -32382.646 0 -32382.646 84576.984 6520.6286 2781.8008 3923.1199 1973.8205 17.262462 -97.894585 130 5616 0 4408.5164 -32382.646 0 -32382.646 84576.984 6520.6289 2781.8005 3923.1199 1973.8205 17.262464 -97.894757 131 5616 0 4408.5164 -32382.646 0 -32382.646 84576.984 6520.6289 2781.8005 3923.1199 1973.8205 17.262464 -97.8948 132 5616 0 4408.5164 -32382.646 0 -32382.646 84576.984 6520.6289 2781.8005 3923.1199 1973.8205 17.262464 -97.8948 Loop time of 4.16014 on 2 procs for 132 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 = -32379.7810846817 -32382.6458626339 -32382.6458626339 Force two-norm initial, final = 2.077038 0.017143857 Force max component initial, final = 0.20898232 0.00087745354 Final line search alpha, max atom move = 3.0517578e-05 2.6777757e-08 Iterations, force evaluations = 132 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8138 | 3.8373 | 3.8608 | 1.2 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26925 | 0.29258 | 0.31591 | 4.3 | 7.03 Output | 0.0071407 | 0.0079599 | 0.0087792 | 0.9 | 0.19 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02233 | | | 0.54 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 : 132 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 132 5616 0 4408.5164 -32382.646 0 -32382.646 84576.984 6520.6289 2781.8005 3923.1199 1973.8205 17.262464 -97.8948 133 5616 0 3841.4752 -32382.697 0 -32382.697 84594.139 5908.6148 2254.0334 3361.7774 1967.9188 15.698309 -88.304574 134 5616 0 3296.7635 -32382.74 0 -32382.74 84610.639 5315.6848 1751.1012 2823.5044 1961.9135 14.088617 -78.810322 135 5616 0 2777.0817 -32382.778 0 -32382.778 84626.381 4744.0112 1276.2125 2311.0213 1955.7063 12.552807 -69.404016 136 5616 0 2286.1963 -32382.809 0 -32382.809 84641.241 4196.7318 833.66106 1828.1961 1949.3174 10.984289 -60.140929 137 5616 0 1828.8762 -32382.836 0 -32382.836 84655.071 3677.8391 428.85536 1379.9343 1942.5521 9.5083072 -51.17836 138 5616 0 1411.1211 -32382.859 0 -32382.859 84667.696 3192.534 68.483844 972.34546 1935.3882 8.0749053 -42.524295 139 5616 0 1039.5807 -32382.878 0 -32382.878 84678.918 2746.4782 -240.02562 612.28953 1927.6457 6.7037325 -34.33532 140 5616 0 721.38411 -32382.895 0 -32382.895 84688.528 2345.7774 -488.7296 307.10453 1919.0761 5.4035828 -26.801923 141 5616 0 462.94591 -32382.91 0 -32382.91 84696.333 1995.9482 -670.5219 63.411458 1909.3492 4.2264644 -20.051835 142 5616 0 268.14874 -32382.925 0 -32382.925 84702.217 1700.4343 -781.20699 -114.78107 1898.1288 3.2051187 -14.277272 143 5616 0 135.709 -32382.94 0 -32382.94 84706.212 1458.2583 -822.46223 -228.66912 1884.8609 2.3664043 -9.6701369 144 5616 0 57.544882 -32382.955 0 -32382.955 84708.562 1262.7552 -803.69274 -286.42781 1869.022 1.730334 -6.2715932 145 5616 0 19.227244 -32382.971 0 -32382.971 84709.702 1101.8081 -741.518 -302.60837 1849.8919 1.3153489 -4.0133113 146 5616 0 5.9273494 -32382.984 0 -32382.984 84710.087 974.49983 -662.23323 -294.48455 1828.8976 0.98840924 -2.7479814 147 5616 0 1.8496282 -32382.997 0 -32382.997 84710.193 868.22118 -584.157 -278.5153 1806.6185 0.84655772 -2.0466002 148 5616 0 0.68369137 -32383.008 0 -32383.008 84710.214 775.45433 -512.44968 -260.95357 1783.1738 0.70562439 -1.6004323 149 5616 0 0.35093522 -32383.018 0 -32383.018 84710.211 693.0244 -448.22672 -243.74488 1758.6125 0.57934669 -1.2710661 150 5616 0 0.2287398 -32383.027 0 -32383.027 84710.201 619.35624 -391.20872 -227.46129 1733.0551 0.55364202 -0.99595142 151 5616 0 0.18510815 -32383.035 0 -32383.035 84710.189 553.51685 -340.7499 -212.21162 1706.6342 0.45163627 -0.78200967 152 5616 0 0.14752496 -32383.043 0 -32383.043 84710.178 494.62167 -296.17734 -198.00175 1679.4138 0.40583153 -0.61629929 153 5616 0 0.041706281 -32383.05 0 -32383.05 84710.166 441.95199 -257.0112 -184.81568 1651.4364 0.35151923 -0.45141229 154 5616 0 -0.022884311 -32383.057 0 -32383.057 84710.153 394.95969 -222.50471 -172.52363 1622.8127 0.33309592 -0.31068963 155 5616 0 -0.10132146 -32383.064 0 -32383.064 84710.14 353.00419 -192.21399 -161.09416 1593.5696 0.27312645 -0.20366066 156 5616 0 -0.16091045 -32383.07 0 -32383.07 84710.125 315.63617 -165.65265 -150.46625 1563.7648 0.25795959 -0.12080751 157 5616 0 -0.25487594 -32383.076 0 -32383.076 84710.11 282.35168 -142.47021 -140.6461 1533.4565 0.21907524 -0.039827165 158 5616 0 -0.29975765 -32383.082 0 -32383.082 84710.093 252.78535 -122.17621 -131.50842 1502.7038 0.21554502 0.0498649 159 5616 0 -0.32184116 -32383.088 0 -32383.088 84710.076 226.60872 -104.52185 -123.05239 1471.5746 0.14982504 0.10038328 160 5616 0 -0.37959988 -32383.093 0 -32383.093 84710.059 203.32777 -89.22084 -115.24573 1440.0436 0.15267134 0.17970908 161 5616 0 -0.39621398 -32383.098 0 -32383.098 84710.04 182.77164 -75.927063 -108.03322 1408.2087 0.13246544 0.21845142 162 5616 0 -0.44202637 -32383.103 0 -32383.103 84710.022 164.55409 -64.493472 -101.38669 1376.0677 0.090718681 0.2575815 163 5616 0 -0.42206119 -32383.108 0 -32383.108 84710.002 148.51675 -54.588434 -95.1945 1343.6632 0.096830705 0.2875159 164 5616 0 -0.43948484 -32383.113 0 -32383.113 84709.983 134.31835 -46.156482 -89.480322 1311.0231 0.077092485 0.33446423 165 5616 0 -0.4300622 -32383.117 0 -32383.117 84709.964 121.82398 -38.908669 -84.205497 1278.152 0.068699816 0.35002768 166 5616 0 -0.45451113 -32383.122 0 -32383.122 84709.945 110.79746 -32.764497 -79.396501 1245.0661 0.073662672 0.36908986 167 5616 0 -0.43005263 -32383.126 0 -32383.126 84709.926 101.16597 -27.50966 -74.946471 1211.8844 0.056830745 0.37108588 168 5616 0 -0.45309891 -32383.13 0 -32383.13 84709.907 92.61867 -23.112441 -70.865526 1178.4911 0.042582755 0.38627599 169 5616 0 -0.43171253 -32383.134 0 -32383.134 84709.887 85.121703 -19.348809 -67.068031 1144.9684 0.039317234 0.38792509 170 5616 0 -0.40623394 -32383.138 0 -32383.138 84709.868 78.551096 -16.186282 -63.583516 1111.3576 0.020563377 0.38833723 171 5616 0 -0.41963096 -32383.142 0 -32383.142 84709.849 72.694503 -13.590287 -60.363109 1077.6088 0.067434065 0.40593966 172 5616 0 -0.40815126 -32383.146 0 -32383.146 84709.83 67.514971 -11.384191 -57.355233 1043.7578 -0.03995363 0.37772451 173 5616 0 -0.39042203 -32383.149 0 -32383.149 84709.811 62.923168 -9.5631448 -54.531289 1009.8126 0.11403844 0.43101651 174 5616 0 -0.36347028 -32383.153 0 -32383.153 84709.792 58.852187 -8.0454017 -51.897196 975.80938 -0.12068455 0.31937996 175 5616 0 -0.34997052 -32383.156 0 -32383.156 84709.774 55.168553 -6.7947293 -49.423735 941.7547 0.23515202 0.47971067 176 5616 0 -0.33225971 -32383.159 0 -32383.159 84709.756 51.86945 -5.7540892 -47.112139 907.66237 -0.35256714 0.21075679 177 5616 0 -0.30334237 -32383.162 0 -32383.162 84709.738 48.860895 -4.8987362 -44.872186 873.52394 0.65884302 0.63591563 178 5616 0 -0.25531152 -32383.165 0 -32383.165 84709.721 46.209118 -4.1694641 -42.805589 839.39642 -1.1887103 -0.17199015 179 5616 0 -0.27577723 -32383.168 0 -32383.168 84709.706 43.555123 -3.6322751 -40.75018 805.1594 2.3881587 1.363938 180 5616 0 -0.22354356 -32383.17 0 -32383.17 84709.689 41.351734 -3.1220014 -38.900363 770.94785 -4.971413 -1.8464016 181 5616 0 -0.2356844 -32383.173 0 -32383.173 84709.674 38.798466 -2.7585255 -36.746993 736.63136 11.175836 5.15158 182 5616 0 -0.19179838 -32383.175 0 -32383.175 84709.658 37.372634 -2.4291395 -35.51889 702.4491 -26.660079 -11.263199 183 5616 0 -0.2129423 -32383.178 0 -32383.178 84709.644 33.800187 -2.1123217 -32.326692 667.88624 57.188062 25.121615 184 5616 0 -0.18309828 -32383.18 0 -32383.18 84709.629 33.515677 -1.923259 -32.141713 633.82402 -37.740973 -16.109108 185 5616 0 -0.12474413 -32383.182 0 -32383.182 84709.614 30.65783 -1.6173114 -29.414751 599.36369 19.697389 8.7687149 186 5616 0 -0.12218186 -32383.184 0 -32383.184 84709.602 29.834494 -1.4746688 -28.726371 565.21945 -39.08983 -16.688122 187 5616 0 -0.10314177 -32383.186 0 -32383.186 84709.59 26.258811 -1.2466873 -25.321549 530.60633 59.543739 26.004872 188 5616 0 -0.12137799 -32383.187 0 -32383.187 84709.579 25.454996 -1.1664509 -24.652679 496.44322 3.6887904 1.8014507 189 5616 0 -0.048259916 -32383.189 0 -32383.189 84709.566 24.090429 -1.0023353 -23.232873 462.18372 -14.783008 -6.2086179 190 5616 0 -0.1024115 -32383.19 0 -32383.19 84709.558 20.829862 -0.88842982 -20.248667 427.60569 63.544876 27.67026 191 5616 0 -0.13532276 -32383.192 0 -32383.192 84709.549 20.740491 -0.90214609 -20.244313 393.5331 -30.052043 -12.799591 192 5616 0 -0.016000577 -32383.193 0 -32383.193 84709.536 18.362897 -0.6684242 -17.742475 359.03777 10.234184 4.5680501 193 5616 0 -0.10806193 -32383.194 0 -32383.194 84709.529 17.463956 -0.70771462 -17.080428 324.83362 -43.958552 -18.856726 194 5616 0 -0.009247511 -32383.195 0 -32383.195 84709.519 13.929657 -0.46424054 -13.493159 290.18049 58.551627 25.393924 195 5616 0 0.027168473 -32383.196 0 -32383.196 84709.509 12.256063 -0.3540064 -11.820552 255.83419 56.270468 24.43261 196 5616 0 -0.040926382 -32383.196 0 -32383.196 84709.509 13.327709 -0.46260412 -12.987884 251.22252 -20.286133 -8.6410259 197 5616 0 -0.039358452 -32383.197 0 -32383.197 84709.502 11.672141 -0.41264074 -11.377575 216.88447 -26.141072 -11.23069 198 5616 0 -0.031890852 -32383.197 0 -32383.197 84709.501 10.829458 -0.38507449 -10.540056 212.49249 9.2780144 4.0520987 199 5616 0 0.062839458 -32383.197 0 -32383.197 84709.491 9.6451501 -0.21531915 -9.2413126 178.19642 -20.468126 -8.5793931 200 5616 0 0.062357739 -32383.197 0 -32383.197 84709.491 9.6368795 -0.21554795 -9.2342583 178.12848 -20.228243 -8.4769371 201 5616 0 0.062209279 -32383.197 0 -32383.197 84709.491 9.6350698 -0.21565174 -9.2327902 178.11988 -20.159241 -8.4474879 202 5616 0 0.062172256 -32383.197 0 -32383.197 84709.491 9.6346185 -0.21567759 -9.2324241 178.11773 -20.142048 -8.4401505 203 5616 0 0.062163006 -32383.197 0 -32383.197 84709.491 9.6345057 -0.21568405 -9.2323327 178.11719 -20.137754 -8.4383177 204 5616 0 0.062163006 -32383.197 0 -32383.197 84709.491 9.6345057 -0.21568405 -9.2323327 178.11719 -20.137754 -8.4383177 Loop time of 1.06103 on 2 procs for 72 steps with 5616 atoms 98.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -32382.6458626338 -32383.1974722073 -32383.1974722073 Force two-norm initial, final = 433.48643 8.5274926 Force max component initial, final = 344.21621 6.15222 Final line search alpha, max atom move = 1.2401043e-10 7.6293945e-10 Iterations, force evaluations = 72 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94886 | 0.95457 | 0.96028 | 0.6 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051052 | 0.056715 | 0.062378 | 2.4 | 5.35 Output | 0.0032209 | 0.0036645 | 0.0041082 | 0.7 | 0.35 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04608 | | | 4.34 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 7051.5 ave 7062 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: 397044 ave 397602 max 396486 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 794088 Ave neighs/atom = 141.39744 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10