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 (76.777314 115.3469 27.695579) with tilt (0 -0.5005885 0) 1 by 2 by 1 MPI processor grid reading atoms ... 16320 atoms reading velocities ... 16320 velocities read_data CPU = 0.086 seconds Changing box ... triclinic box = (0 0 0) to (76.777314 115.3469 27.695579) with tilt (0 -0.5005885 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_500121566391_004#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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 30 44 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 16320 0 989.31751 -94097.59 0 -94097.59 245272.74 2150.3904 610.92359 206.63858 865.96516 -101.28622 -62.858627 1 16320 0 1025.281 -94100.448 0 -94100.448 245272.74 2257.0216 653.92149 164.89981 916.57485 -93.853222 -45.657648 2 16320 0 1151.9517 -94103.284 0 -94103.284 245272.74 2468.9783 775.07442 211.80247 990.75388 -105.10289 -17.440236 3 16320 0 1224.8075 -94104.787 0 -94104.787 245272.74 2561.2095 822.38871 290.82414 995.92296 -151.93014 -42.691482 4 16320 0 1234.2812 -94105.399 0 -94105.399 245272.74 2564.3843 835.42504 303.03438 994.91113 -165.83189 -63.276942 5 16320 0 1238.0013 -94105.687 0 -94105.687 245272.74 2571.4194 839.22527 303.35928 994.93333 -175.13029 -82.790375 6 16320 0 1237.0293 -94105.898 0 -94105.898 245272.74 2559.3494 844.78645 306.95214 995.87318 -177.70484 -95.16092 7 16320 0 1247.2619 -94106.116 0 -94106.116 245272.74 2571.9708 847.89223 321.92255 1003.3975 -190.76154 -110.48785 8 16320 0 1257.1963 -94106.216 0 -94106.216 245272.74 2570.9171 868.08117 332.59074 1015.4817 -198.63956 -116.20688 9 16320 0 1266.7376 -94106.313 0 -94106.313 245272.74 2579.264 881.99412 338.95467 1015.5436 -196.87772 -119.4516 10 16320 0 1278.9904 -94106.4 0 -94106.4 245272.74 2595.4472 895.29588 346.22812 1016.5195 -186.35748 -107.70484 11 16320 0 1274.059 -94106.441 0 -94106.441 245272.74 2593.0078 886.121 343.04816 1016.6436 -179.35548 -103.4605 12 16320 0 1269.1469 -94106.484 0 -94106.484 245272.74 2587.0088 878.79348 341.63856 1017.9697 -177.69939 -103.78661 13 16320 0 1259.9921 -94106.553 0 -94106.553 245272.74 2577.9663 870.0135 331.99652 1022.015 -187.77873 -113.98641 14 16320 0 1247.6396 -94106.604 0 -94106.604 245272.74 2564.402 859.23557 319.28116 1024.9729 -197.89096 -132.33293 15 16320 0 1240.0433 -94106.685 0 -94106.685 245272.74 2551.057 851.43599 317.63678 1024.0264 -195.07525 -138.78048 16 16320 0 1249.0754 -94106.74 0 -94106.74 245272.74 2557.4945 864.44255 325.28924 1020.9955 -189.36228 -139.219 17 16320 0 1253.515 -94106.77 0 -94106.77 245272.74 2561.2039 870.62956 328.7114 1022.8794 -186.39216 -139.33499 18 16320 0 1252.4077 -94106.784 0 -94106.784 245272.74 2561.9714 868.38612 326.86551 1024.9043 -185.80461 -139.07455 19 16320 0 1250.9325 -94106.802 0 -94106.802 245272.74 2561.9904 865.59316 325.214 1025.9442 -188.24938 -137.9405 20 16320 0 1250.2992 -94106.819 0 -94106.819 245272.74 2558.6986 865.30977 326.88911 1026.2462 -189.95416 -138.46466 21 16320 0 1252.07 -94106.844 0 -94106.844 245272.74 2558.6971 868.8784 328.63451 1019.148 -187.83139 -144.28652 22 16320 0 1246.2484 -94106.87 0 -94106.87 245272.74 2549.9766 864.73423 324.03443 1020.3111 -188.56557 -149.29508 23 16320 0 1244.4843 -94106.914 0 -94106.914 245272.74 2547.9953 864.5616 320.89613 1023.7962 -191.76934 -150.47953 24 16320 0 1239.4993 -94106.94 0 -94106.94 245272.74 2543.0689 859.06843 316.36051 1024.0572 -193.51728 -154.29536 25 16320 0 1219.6164 -94106.963 0 -94106.963 245272.74 2519.1082 839.27075 300.47017 1023.2599 -194.99079 -160.2907 26 16320 0 1190.844 -94106.996 0 -94106.996 245272.74 2481.2203 817.48544 273.82631 1022.9461 -196.15268 -176.33165 27 16320 0 1189.0403 -94107.052 0 -94107.052 245272.74 2476.305 823.38712 267.42877 1021.4469 -195.63886 -188.17257 28 16320 0 1193.0004 -94107.088 0 -94107.088 245272.74 2477.2639 834.21861 267.5186 1019.4352 -192.65587 -195.33672 29 16320 0 1192.8602 -94107.118 0 -94107.118 245272.74 2471.2399 842.62001 264.72073 1020.229 -190.79335 -203.65725 30 16320 0 1185.9057 -94107.157 0 -94107.157 245272.74 2456.269 844.76774 256.68019 1020.5 -193.27371 -218.09813 31 16320 0 1167.7466 -94107.226 0 -94107.226 245272.74 2428.6758 837.32878 237.23525 1023.1236 -198.6615 -245.22869 32 16320 0 1159.7386 -94107.326 0 -94107.326 245272.74 2418.886 835.89368 224.43619 1028.1412 -196.93017 -264.17007 33 16320 0 1169.0558 -94107.373 0 -94107.373 245272.74 2430.8813 846.70862 229.57739 1025.9438 -194.95121 -267.03364 34 16320 0 1166.7784 -94107.406 0 -94107.406 245272.74 2425.1229 844.70055 230.51169 1024.843 -194.4701 -264.71281 35 16320 0 1163.1861 -94107.429 0 -94107.429 245272.74 2420.4221 840.78276 228.35353 1025.1067 -194.2254 -261.02936 36 16320 0 1162.4908 -94107.45 0 -94107.45 245272.74 2421.1419 839.56271 226.76787 1024.9608 -194.93519 -256.33391 37 16320 0 1158.2319 -94107.462 0 -94107.462 245272.74 2418.7183 830.88605 225.09125 1026.5263 -194.93526 -253.85265 38 16320 0 1161.3744 -94107.473 0 -94107.473 245272.74 2428.3909 828.98434 226.74801 1024.8409 -194.40424 -251.76114 39 16320 0 1160.7242 -94107.481 0 -94107.481 245272.74 2430.8029 824.25523 227.1144 1025.0304 -193.96832 -251.21924 40 16320 0 1156.8142 -94107.493 0 -94107.493 245272.74 2424.2926 819.9947 226.15539 1027.003 -194.1498 -250.91064 41 16320 0 1159.0487 -94107.502 0 -94107.502 245272.74 2424.7395 824.88236 227.52429 1026.8955 -193.67456 -248.97718 42 16320 0 1160.9526 -94107.507 0 -94107.507 245272.74 2425.0439 829.48855 228.32521 1026.4176 -193.56302 -248.74962 43 16320 0 1159.8433 -94107.518 0 -94107.518 245272.74 2418.5256 833.53078 227.47333 1025.529 -194.38758 -249.73123 44 16320 0 1157.0175 -94107.535 0 -94107.535 245272.74 2415.2711 829.55112 226.23039 1026.1328 -196.72812 -247.91815 45 16320 0 1155.5188 -94107.561 0 -94107.561 245272.74 2417.6267 824.85876 224.07103 1027.0902 -197.76329 -248.1328 46 16320 0 1154.0814 -94107.583 0 -94107.583 245272.74 2419.9805 819.06518 223.19862 1026.9419 -196.48729 -249.6108 47 16320 0 1151.7002 -94107.599 0 -94107.599 245272.74 2420.8911 811.00525 223.20438 1028.1916 -195.53118 -253.77156 48 16320 0 1151.3555 -94107.614 0 -94107.614 245272.74 2419.4489 811.99088 222.62665 1028.5029 -196.4476 -254.18765 49 16320 0 1149.9347 -94107.629 0 -94107.629 245272.74 2415.4082 813.10797 221.28789 1027.8042 -197.02461 -250.80243 50 16320 0 1149.2252 -94107.645 0 -94107.645 245272.74 2412.2938 814.33558 221.04612 1027.4484 -196.59656 -246.38045 51 16320 0 1151.5421 -94107.665 0 -94107.665 245272.74 2417.1426 815.17252 222.31107 1025.7499 -195.92393 -242.55914 52 16320 0 1144.2039 -94107.685 0 -94107.685 245272.74 2407.4863 808.21987 216.90555 1026.055 -196.21651 -243.89309 53 16320 0 1140.5103 -94107.702 0 -94107.702 245272.74 2403.8475 803.07561 214.60769 1026.5446 -196.52871 -243.20626 54 16320 0 1144.2905 -94107.71 0 -94107.71 245272.74 2409.8196 805.82898 217.22285 1026.9127 -196.59601 -243.88239 55 16320 0 1142.8814 -94107.714 0 -94107.714 245272.74 2408.2875 803.13251 217.22433 1027.9731 -196.94376 -246.46663 56 16320 0 1144.0759 -94107.719 0 -94107.719 245272.74 2411.4688 802.47784 218.28117 1028.564 -196.8394 -249.25 57 16320 0 1144.5513 -94107.722 0 -94107.722 245272.74 2409.9853 806.07735 217.59136 1028.3328 -196.36559 -249.34681 58 16320 0 1141.0886 -94107.73 0 -94107.73 245272.74 2405.2264 803.84006 214.19928 1027.5709 -197.00034 -249.56663 59 16320 0 1137.336 -94107.744 0 -94107.744 245272.74 2402.508 796.63117 212.86873 1027.6106 -197.48617 -249.8385 60 16320 0 1139.6831 -94107.752 0 -94107.752 245272.74 2403.3331 800.29947 215.41671 1027.8404 -197.52205 -250.44907 61 16320 0 1143.7141 -94107.759 0 -94107.759 245272.74 2410.353 802.09744 218.69187 1027.9076 -197.51335 -251.43171 62 16320 0 1142.1289 -94107.767 0 -94107.767 245272.74 2408.7636 800.09097 217.53217 1028.5683 -197.42742 -251.95251 63 16320 0 1138.8971 -94107.775 0 -94107.775 245272.74 2403.4134 798.42773 214.85032 1029.0089 -196.25161 -251.59344 64 16320 0 1137.6198 -94107.779 0 -94107.779 245272.74 2405.0734 794.06714 213.7189 1028.2708 -196.31092 -250.2353 65 16320 0 1136.0664 -94107.784 0 -94107.784 245272.74 2403.5134 792.285 212.40078 1027.5716 -196.24608 -247.58514 66 16320 0 1133.1719 -94107.792 0 -94107.792 245272.74 2396.1882 792.8672 210.46041 1027.6852 -196.27015 -246.63235 67 16320 0 1131.0674 -94107.809 0 -94107.809 245272.74 2395.0688 789.04158 209.09171 1027.2915 -196.7173 -246.25202 68 16320 0 1135.0194 -94107.822 0 -94107.822 245272.74 2402.5744 790.77717 211.70665 1026.792 -196.95879 -246.72682 69 16320 0 1135.557 -94107.835 0 -94107.835 245272.74 2400.9706 792.3962 213.3041 1028.2112 -195.6222 -249.25748 70 16320 0 1129.9947 -94107.851 0 -94107.851 245272.74 2396.0799 783.99876 209.90551 1029.173 -194.7157 -252.01016 71 16320 0 1126.0195 -94107.871 0 -94107.871 245272.74 2393.4286 779.60825 205.0218 1029.4512 -196.07331 -253.75676 72 16320 0 1127.3282 -94107.882 0 -94107.882 245272.74 2393.5333 782.40801 206.04328 1029.6939 -196.68894 -252.89722 73 16320 0 1127.8293 -94107.887 0 -94107.887 245272.74 2394.8187 780.9975 207.67183 1028.7068 -196.8659 -251.05639 74 16320 0 1128.6545 -94107.889 0 -94107.889 245272.74 2394.5342 783.08636 208.34298 1028.1778 -196.75626 -249.90186 75 16320 0 1128.4557 -94107.891 0 -94107.891 245272.74 2393.8726 783.904 207.59054 1028.359 -196.69821 -250.13531 76 16320 0 1127.3902 -94107.892 0 -94107.892 245272.74 2393.331 781.90888 206.93076 1028.4803 -196.55117 -250.27309 77 16320 0 1126.2256 -94107.896 0 -94107.896 245272.74 2390.7071 782.14223 205.82732 1028.935 -196.15037 -250.73534 78 16320 0 1117.8044 -94107.913 0 -94107.913 245272.74 2386.5686 767.33474 199.50993 1029.1016 -193.32565 -254.44814 79 16320 0 1106.5585 -94107.938 0 -94107.938 245272.74 2375.1638 751.7272 192.78462 1029.6885 -192.5949 -256.89301 80 16320 0 1107.3773 -94107.991 0 -94107.991 245272.74 2373.261 755.66059 193.21027 1028.9489 -196.52278 -254.43574 81 16320 0 1109.1457 -94108.001 0 -94108.001 245272.74 2377.0684 755.76763 194.60122 1028.7523 -196.56492 -254.26021 82 16320 0 1112.8854 -94108.01 0 -94108.01 245272.74 2378.329 763.09032 197.23686 1029.0063 -197.41709 -253.77435 83 16320 0 1113.1644 -94108.014 0 -94108.014 245272.74 2379.8282 762.22741 197.43761 1029.0732 -197.77578 -253.06461 84 16320 0 1113.4696 -94108.018 0 -94108.018 245272.74 2378.9666 764.30133 197.1408 1029.0434 -197.88067 -252.50688 85 16320 0 1113.8737 -94108.022 0 -94108.022 245272.74 2381.0658 763.27355 197.28172 1028.6499 -198.21738 -251.89277 86 16320 0 1113.9448 -94108.025 0 -94108.025 245272.74 2380.0037 764.32943 197.50119 1028.8506 -197.79804 -251.45987 87 16320 0 1114.1807 -94108.029 0 -94108.029 245272.74 2381.6213 763.52758 197.39322 1028.6733 -196.78712 -250.85954 88 16320 0 1113.488 -94108.034 0 -94108.034 245272.74 2379.4529 765.08771 195.92351 1029.1689 -195.69684 -249.7535 89 16320 0 1107.1017 -94108.044 0 -94108.044 245272.74 2375.803 754.50946 190.99275 1028.413 -195.29448 -247.94209 90 16320 0 1105.5192 -94108.052 0 -94108.052 245272.74 2373.8263 753.50728 189.22394 1028.4386 -194.41615 -247.38555 91 16320 0 1103.5686 -94108.076 0 -94108.076 245272.74 2374.9307 749.34554 186.42951 1026.9882 -194.5648 -245.33478 92 16320 0 1100.332 -94108.101 0 -94108.101 245272.74 2367.6775 748.80471 184.51369 1026.9014 -196.42606 -246.07418 93 16320 0 1097.6395 -94108.12 0 -94108.12 245272.74 2367.0571 743.08939 182.77203 1027.8782 -197.30323 -249.19306 94 16320 0 1096.1868 -94108.141 0 -94108.141 245272.74 2364.2977 743.52164 180.74102 1028.7303 -197.53516 -252.70475 95 16320 0 1096.3321 -94108.148 0 -94108.148 245272.74 2363.1269 743.73623 182.13328 1028.4748 -197.13913 -252.14107 96 16320 0 1096.4519 -94108.154 0 -94108.154 245272.74 2365.442 741.12738 182.78635 1027.8816 -197.31476 -253.63491 97 16320 0 1095.4155 -94108.159 0 -94108.159 245272.74 2363.4358 740.93929 181.87153 1028.5721 -197.47894 -256.05228 98 16320 0 1093.6355 -94108.162 0 -94108.162 245272.74 2360.2161 739.33145 181.35903 1029.6557 -197.31076 -255.8173 99 16320 0 1094.1121 -94108.165 0 -94108.165 245272.74 2362.6758 737.35557 182.30491 1029.5211 -198.2848 -255.68346 100 16320 0 1095.1029 -94108.169 0 -94108.169 245272.74 2363.9351 737.8496 183.52403 1029.7806 -197.58597 -255.65145 101 16320 0 1094.7063 -94108.172 0 -94108.172 245272.74 2362.7271 738.17068 183.221 1030.2271 -197.09221 -255.35946 102 16320 0 1094.5523 -94108.173 0 -94108.173 245272.74 2362.9719 737.62536 183.05975 1030.1128 -197.20687 -254.87836 103 16320 0 1094.4962 -94108.174 0 -94108.174 245272.74 2362.4219 738.19495 182.87174 1030.1269 -197.01606 -254.41736 104 16320 0 1094.3047 -94108.175 0 -94108.175 245272.74 2362.8152 737.47943 182.61943 1029.8451 -197.03241 -254.04826 105 16320 0 1093.5593 -94108.177 0 -94108.177 245272.74 2361.9775 736.88582 181.81465 1029.5017 -196.98479 -253.13917 106 16320 0 1093.2889 -94108.179 0 -94108.179 245272.74 2362.6947 735.75457 181.41733 1029.2454 -196.88891 -252.4714 107 16320 0 1092.7621 -94108.181 0 -94108.181 245272.74 2361.0654 736.39202 180.82883 1029.8312 -196.61822 -251.39532 108 16320 0 1092.2678 -94108.183 0 -94108.183 245272.74 2361.2566 735.24491 180.30191 1029.8163 -196.41443 -250.2876 109 16320 0 1092.2769 -94108.185 0 -94108.185 245272.74 2362.5885 733.92661 180.31573 1029.3861 -196.40868 -250.1873 110 16320 0 1092.2262 -94108.187 0 -94108.187 245272.74 2361.5025 734.92291 180.25329 1029.6764 -196.89232 -250.64873 111 16320 0 1091.3956 -94108.189 0 -94108.189 245272.74 2361.9645 732.68357 179.53855 1029.0184 -196.75151 -251.77254 112 16320 0 1090.694 -94108.191 0 -94108.191 245272.74 2359.9055 733.10513 179.07143 1029.148 -197.29157 -253.69773 113 16320 0 1090.8938 -94108.193 0 -94108.193 245272.74 2359.6421 733.50736 179.53206 1029.5947 -198.20209 -254.78022 114 16320 0 1090.8673 -94108.195 0 -94108.195 245272.74 2360.5861 732.58713 179.42867 1029.4487 -197.73437 -254.64134 115 16320 0 1091.5615 -94108.196 0 -94108.196 245272.74 2360.2776 734.33925 180.06784 1030.0161 -197.73152 -254.22069 116 16320 0 1090.786 -94108.197 0 -94108.197 245272.74 2360.8873 731.80099 179.66975 1030.0271 -197.53603 -253.28649 117 16320 0 1089.9157 -94108.2 0 -94108.2 245272.74 2360.4049 730.33441 179.00764 1030.3873 -197.10687 -251.67253 118 16320 0 1090.3441 -94108.202 0 -94108.202 245272.74 2360.2987 731.54035 179.19337 1030.2839 -196.46185 -251.56222 119 16320 0 1090.3507 -94108.203 0 -94108.203 245272.74 2361.3398 730.44572 179.26664 1029.8258 -196.67963 -251.964 120 16320 0 1089.743 -94108.204 0 -94108.204 245272.74 2360.0377 730.45988 178.73159 1029.6308 -197.39585 -252.86077 121 16320 0 1089.1111 -94108.206 0 -94108.206 245272.74 2359.2163 730.02027 178.09666 1029.4988 -197.92144 -253.46003 122 16320 0 1089.034 -94108.207 0 -94108.207 245272.74 2359.1114 729.65839 178.33216 1029.9658 -197.00464 -252.96625 123 16320 0 1089.4213 -94108.207 0 -94108.207 245272.74 2359.2537 730.46431 178.54574 1030.1188 -196.72605 -252.79749 124 16320 0 1089.6756 -94108.208 0 -94108.208 245272.74 2359.9849 730.49888 178.54285 1029.9116 -197.35088 -253.04787 125 16320 0 1088.8461 -94108.209 0 -94108.209 245272.74 2358.8363 729.56763 178.13438 1029.9344 -197.51394 -253.31003 126 16320 0 1088.6745 -94108.21 0 -94108.21 245272.74 2358.9692 729.39456 177.65979 1029.4867 -197.73411 -253.55571 127 16320 0 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16320 0 1058.4288 -94108.328 0 -94108.328 245272.74 2339.6197 685.22447 150.44238 1034.2594 -197.6529 -254.08355 281 16320 0 1058.4075 -94108.328 0 -94108.328 245272.74 2339.5533 685.2392 150.43018 1034.3155 -197.65196 -254.07239 282 16320 0 1058.4305 -94108.328 0 -94108.328 245272.74 2339.573 685.27929 150.43926 1034.2997 -197.64745 -254.07404 283 16320 0 1058.4304 -94108.328 0 -94108.328 245272.74 2339.585 685.26604 150.44028 1034.2856 -197.65274 -254.08387 284 16320 0 1058.4111 -94108.328 0 -94108.328 245272.74 2339.5644 685.2379 150.43115 1034.2981 -197.6567 -254.08354 285 16320 0 1058.4246 -94108.328 0 -94108.328 245272.74 2339.6162 685.22393 150.43373 1034.248 -197.64866 -254.08753 286 16320 0 1058.3739 -94108.328 0 -94108.328 245272.74 2339.6117 685.10896 150.40101 1034.2268 -197.64342 -254.09353 287 16320 0 1058.2936 -94108.328 0 -94108.328 245272.74 2339.5078 685.01373 150.3592 1034.3006 -197.65292 -254.09044 288 16320 0 1058.3498 -94108.328 0 -94108.328 245272.74 2339.5378 685.14066 150.37088 1034.2996 -197.64183 -254.08121 289 16320 0 1058.2732 -94108.328 0 -94108.328 245272.74 2339.4434 685.06041 150.31572 1034.3496 -197.6543 -254.09732 290 16320 0 1058.2796 -94108.328 0 -94108.328 245272.74 2339.4878 685.06029 150.29074 1034.305 -197.7002 -254.09165 291 16320 0 1058.2245 -94108.328 0 -94108.328 245272.74 2339.4625 684.96809 150.2429 1034.3385 -197.67627 -254.07313 292 16320 0 1058.1619 -94108.328 0 -94108.328 245272.74 2339.4518 684.84543 150.18848 1034.3543 -197.64434 -254.0633 293 16320 0 1058.1932 -94108.328 0 -94108.328 245272.74 2339.4892 684.93235 150.15814 1034.3332 -197.63322 -254.07751 294 16320 0 1058.0073 -94108.328 0 -94108.328 245272.74 2339.2469 684.77076 150.00438 1034.5006 -197.5987 -254.12385 295 16320 0 1057.9596 -94108.328 0 -94108.328 245272.74 2339.273 684.64938 149.95644 1034.4447 -197.65266 -254.14757 296 16320 0 1057.9079 -94108.328 0 -94108.328 245272.74 2339.2469 684.54521 149.93169 1034.4435 -197.70192 -254.14444 297 16320 0 1057.8316 -94108.328 0 -94108.328 245272.74 2339.2037 684.42235 149.86887 1034.4699 -197.66758 -254.11807 298 16320 0 1057.846 -94108.328 0 -94108.328 245272.74 2339.2752 684.40889 149.8538 1034.4162 -197.64446 -254.10298 299 16320 0 1057.7829 -94108.328 0 -94108.328 245272.74 2339.196 684.352 149.80063 1034.4876 -197.59612 -254.10062 300 16320 0 1057.7966 -94108.328 0 -94108.328 245272.74 2339.191 684.39858 149.80029 1034.4839 -197.64517 -254.10425 301 16320 0 1057.7814 -94108.328 0 -94108.328 245272.74 2339.1844 684.36658 149.79321 1034.4769 -197.66168 -254.10024 302 16320 0 1057.7771 -94108.328 0 -94108.328 245272.74 2339.1826 684.35105 149.79766 1034.4792 -197.655 -254.09653 303 16320 0 1057.7897 -94108.328 0 -94108.328 245272.74 2339.2019 684.36245 149.80466 1034.4664 -197.65908 -254.0968 304 16320 0 1057.7447 -94108.328 0 -94108.328 245272.74 2339.1601 684.2988 149.77506 1034.4811 -197.64958 -254.11035 305 16320 0 1057.7301 -94108.328 0 -94108.328 245272.74 2339.1554 684.26904 149.76599 1034.4734 -197.65148 -254.11701 306 16320 0 1057.7399 -94108.328 0 -94108.328 245272.74 2339.1412 684.30572 149.7727 1034.5075 -197.66705 -254.11538 307 16320 0 1057.7451 -94108.328 0 -94108.328 245272.74 2339.1777 684.29665 149.76104 1034.4641 -197.67371 -254.10306 308 16320 0 1057.687 -94108.328 0 -94108.328 245272.74 2339.115 684.22642 149.71946 1034.4995 -197.66557 -254.09059 309 16320 0 1057.742 -94108.328 0 -94108.328 245272.74 2339.1656 684.30373 149.75674 1034.4971 -197.66157 -254.09319 310 16320 0 1057.7516 -94108.328 0 -94108.328 245272.74 2339.2018 684.29078 149.76222 1034.4749 -197.65429 -254.09311 311 16320 0 1057.6094 -94108.328 0 -94108.328 245272.74 2339.0735 684.08923 149.6655 1034.5063 -197.6484 -254.09029 312 16320 0 1057.5587 -94108.328 0 -94108.328 245272.74 2339.0098 684.05208 149.61419 1034.5319 -197.65841 -254.09966 313 16320 0 1057.6654 -94108.328 0 -94108.328 245272.74 2339.1095 684.20787 149.67869 1034.5107 -197.67114 -254.11013 314 16320 0 1057.6532 -94108.328 0 -94108.328 245272.74 2339.1035 684.17813 149.67811 1034.5155 -197.667 -254.10922 315 16320 0 1057.6431 -94108.328 0 -94108.328 245272.74 2339.1086 684.15155 149.66919 1034.4887 -197.6456 -254.09555 316 16320 0 1057.6171 -94108.328 0 -94108.328 245272.74 2339.0807 684.11536 149.65511 1034.5145 -197.6398 -254.08161 317 16320 0 1057.6948 -94108.328 0 -94108.328 245272.74 2339.1864 684.20916 149.68896 1034.4958 -197.68959 -254.08461 318 16320 0 1057.6177 -94108.328 0 -94108.328 245272.74 2339.0999 684.12387 149.62935 1034.5288 -197.70064 -254.07599 319 16320 0 1057.5318 -94108.328 0 -94108.328 245272.74 2339.0001 684.02389 149.57142 1034.5477 -197.66209 -254.07935 320 16320 0 1057.6067 -94108.328 0 -94108.328 245272.74 2339.1195 684.08538 149.61531 1034.4983 -197.66508 -254.10105 321 16320 0 1057.5796 -94108.328 0 -94108.328 245272.74 2339.0944 684.03574 149.60857 1034.5212 -197.65226 -254.1127 322 16320 0 1057.5401 -94108.328 0 -94108.328 245272.74 2339.0376 684.00178 149.58104 1034.5335 -197.63936 -254.1087 323 16320 0 1057.5758 -94108.328 0 -94108.328 245272.74 2339.0753 684.06463 149.58736 1034.5167 -197.66606 -254.11438 324 16320 0 1057.5552 -94108.328 0 -94108.328 245272.74 2339.0429 684.04842 149.57436 1034.5406 -197.67948 -254.11412 325 16320 0 1057.5382 -94108.328 0 -94108.328 245272.74 2339.0282 684.01331 149.573 1034.5458 -197.66353 -254.10759 326 16320 0 1057.5618 -94108.328 0 -94108.328 245272.74 2339.0628 684.03671 149.58597 1034.5278 -197.64946 -254.10445 327 16320 0 1057.5489 -94108.328 0 -94108.328 245272.74 2339.0441 684.02922 149.57339 1034.5424 -197.65575 -254.10327 328 16320 0 1057.536 -94108.328 0 -94108.328 245272.74 2339.0335 684.0141 149.56048 1034.5373 -197.67365 -254.09983 329 16320 0 1057.5351 -94108.328 0 -94108.328 245272.74 2339.0081 684.04168 149.55558 1034.5881 -197.70919 -254.10917 330 16320 0 1057.5499 -94108.328 0 -94108.328 245272.74 2339.0558 684.07118 149.5226 1034.5959 -197.7369 -254.13579 331 16320 0 1057.3398 -94108.328 0 -94108.328 245272.74 2338.8874 683.76347 149.36847 1034.625 -197.6698 -254.11386 332 16320 0 1057.3161 -94108.329 0 -94108.329 245272.74 2338.8611 683.7388 149.34834 1034.6708 -197.62505 -254.09759 333 16320 0 1057.3809 -94108.329 0 -94108.329 245272.74 2338.9961 683.7761 149.37047 1034.5972 -197.60815 -254.09946 334 16320 0 1057.0856 -94108.329 0 -94108.329 245272.74 2338.7766 683.32117 149.159 1034.6539 -197.67106 -254.11261 335 16320 0 1056.7659 -94108.329 0 -94108.329 245272.74 2338.4624 682.96007 148.87535 1034.8115 -197.78224 -254.12951 336 16320 0 1056.8341 -94108.329 0 -94108.329 245272.74 2338.5857 683.0497 148.86707 1034.7462 -197.75567 -254.14065 337 16320 0 1056.7176 -94108.329 0 -94108.329 245272.74 2338.5033 682.85496 148.79456 1034.7838 -197.67384 -254.1345 338 16320 0 1056.7922 -94108.329 0 -94108.329 245272.74 2338.5904 682.95641 148.82989 1034.7355 -197.64832 -254.11062 339 16320 0 1056.7858 -94108.329 0 -94108.329 245272.74 2338.5768 682.95781 148.82295 1034.7552 -197.64971 -254.09925 340 16320 0 1056.7478 -94108.329 0 -94108.329 245272.74 2338.5404 682.90236 148.80059 1034.7753 -197.6681 -254.10674 341 16320 0 1056.7591 -94108.329 0 -94108.329 245272.74 2338.5533 682.91793 148.8059 1034.7665 -197.67954 -254.10803 342 16320 0 1056.7744 -94108.329 0 -94108.329 245272.74 2338.5598 682.94781 148.81562 1034.7675 -197.67915 -254.1052 343 16320 0 1056.7716 -94108.329 0 -94108.329 245272.74 2338.5607 682.94415 148.81012 1034.7708 -197.68463 -254.10974 344 16320 0 1056.7803 -94108.329 0 -94108.329 245272.74 2338.5714 682.95743 148.81194 1034.7675 -197.6822 -254.11322 345 16320 0 1056.774 -94108.329 0 -94108.329 245272.74 2338.5612 682.95245 148.8083 1034.776 -197.67691 -254.11278 346 16320 0 1056.7803 -94108.329 0 -94108.329 245272.74 2338.5728 682.95855 148.80964 1034.7692 -197.67489 -254.11477 347 16320 0 1056.781 -94108.329 0 -94108.329 245272.74 2338.5757 682.96626 148.8011 1034.7784 -197.67966 -254.13248 348 16320 0 1056.7827 -94108.329 0 -94108.329 245272.74 2338.5758 682.97436 148.79789 1034.7794 -197.67668 -254.13582 349 16320 0 1056.7813 -94108.329 0 -94108.329 245272.74 2338.5716 682.97337 148.79909 1034.7769 -197.66911 -254.12764 350 16320 0 1056.7748 -94108.329 0 -94108.329 245272.74 2338.5633 682.96491 148.7963 1034.7833 -197.66907 -254.12767 351 16320 0 1056.7788 -94108.329 0 -94108.329 245272.74 2338.5715 682.9674 148.79739 1034.7782 -197.67273 -254.12974 352 16320 0 1056.7755 -94108.329 0 -94108.329 245272.74 2338.5662 682.96392 148.7963 1034.7803 -197.67331 -254.12727 353 16320 0 1056.7781 -94108.329 0 -94108.329 245272.74 2338.5714 682.96525 148.7976 1034.7782 -197.67513 -254.12917 354 16320 0 1056.7608 -94108.329 0 -94108.329 245272.74 2338.551 682.94024 148.79109 1034.7828 -197.66821 -254.12268 355 16320 0 1056.7493 -94108.329 0 -94108.329 245272.74 2338.545 682.91471 148.78825 1034.7753 -197.66115 -254.11599 356 16320 0 1056.738 -94108.329 0 -94108.329 245272.74 2338.5357 682.89784 148.78056 1034.7827 -197.67076 -254.12158 357 16320 0 1056.7352 -94108.329 0 -94108.329 245272.74 2338.5339 682.894 148.77778 1034.7785 -197.6781 -254.11898 358 16320 0 1056.7218 -94108.329 0 -94108.329 245272.74 2338.5056 682.88619 148.77356 1034.7979 -197.66979 -254.11088 359 16320 0 1056.7243 -94108.329 0 -94108.329 245272.74 2338.5179 682.88423 148.77077 1034.7958 -197.66702 -254.114 360 16320 0 1056.7299 -94108.329 0 -94108.329 245272.74 2338.5392 682.88271 148.76765 1034.7853 -197.67613 -254.12369 361 16320 0 1056.724 -94108.329 0 -94108.329 245272.74 2338.5238 682.88419 148.76399 1034.798 -197.67464 -254.11953 362 16320 0 1056.73 -94108.329 0 -94108.329 245272.74 2338.5318 682.89254 148.76574 1034.7916 -197.67385 -254.11766 363 16320 0 1056.7295 -94108.329 0 -94108.329 245272.74 2338.5382 682.88602 148.76431 1034.7846 -197.67408 -254.12151 364 16320 0 1056.7238 -94108.329 0 -94108.329 245272.74 2338.529 682.88141 148.76103 1034.7894 -197.67079 -254.12107 365 16320 0 1056.7288 -94108.329 0 -94108.329 245272.74 2338.5341 682.89116 148.76124 1034.7873 -197.66934 -254.11953 366 16320 0 1056.7272 -94108.329 0 -94108.329 245272.74 2338.536 682.88717 148.75839 1034.7891 -197.6743 -254.12352 367 16320 0 1056.7346 -94108.329 0 -94108.329 245272.74 2338.5454 682.89815 148.76012 1034.786 -197.68181 -254.12536 368 16320 0 1056.7317 -94108.329 0 -94108.329 245272.74 2338.5358 682.90101 148.75828 1034.7925 -197.67652 -254.12172 369 16320 0 1056.7304 -94108.329 0 -94108.329 245272.74 2338.5428 682.89485 148.75345 1034.7887 -197.67249 -254.12649 370 16320 0 1056.7268 -94108.329 0 -94108.329 245272.74 2338.5378 682.8929 148.74962 1034.7926 -197.67213 -254.12776 371 16320 0 1056.7256 -94108.329 0 -94108.329 245272.74 2338.5367 682.89501 148.74511 1034.7922 -197.67177 -254.12634 372 16320 0 1056.7227 -94108.329 0 -94108.329 245272.74 2338.5379 682.88927 148.74092 1034.7898 -197.67394 -254.1259 373 16320 0 1056.7148 -94108.329 0 -94108.329 245272.74 2338.5283 682.87945 148.73674 1034.7964 -197.67928 -254.13006 374 16320 0 1056.7206 -94108.329 0 -94108.329 245272.74 2338.5342 682.88692 148.7405 1034.7937 -197.67825 -254.13306 375 16320 0 1056.717 -94108.329 0 -94108.329 245272.74 2338.5324 682.8816 148.73708 1034.7987 -197.67003 -254.13138 376 16320 0 1056.7075 -94108.329 0 -94108.329 245272.74 2338.5232 682.86991 148.72935 1034.8068 -197.66733 -254.13097 377 16320 0 1056.7094 -94108.329 0 -94108.329 245272.74 2338.5253 682.87276 148.73004 1034.8029 -197.67178 -254.13349 378 16320 0 1056.7058 -94108.329 0 -94108.329 245272.74 2338.5203 682.86851 148.7285 1034.8039 -197.67542 -254.13423 379 16320 0 1056.7075 -94108.329 0 -94108.329 245272.74 2338.5255 682.86836 148.72853 1034.7972 -197.67879 -254.13146 380 16320 0 1056.7005 -94108.329 0 -94108.329 245272.74 2338.5162 682.86059 148.72476 1034.8029 -197.67792 -254.12887 381 16320 0 1056.7028 -94108.329 0 -94108.329 245272.74 2338.5217 682.86127 148.72558 1034.7983 -197.67246 -254.12789 382 16320 0 1056.6975 -94108.329 0 -94108.329 245272.74 2338.5153 682.85433 148.72293 1034.8043 -197.66959 -254.12752 383 16320 0 1056.7004 -94108.329 0 -94108.329 245272.74 2338.5197 682.85696 148.72452 1034.8022 -197.67103 -254.12916 384 16320 0 1056.6986 -94108.329 0 -94108.329 245272.74 2338.5163 682.85551 148.72401 1034.8044 -197.6755 -254.1307 385 16320 0 1056.6984 -94108.329 0 -94108.329 245272.74 2338.5201 682.85184 148.72336 1034.802 -197.67729 -254.12731 386 16320 0 1056.6923 -94108.329 0 -94108.329 245272.74 2338.5162 682.84107 148.71947 1034.8007 -197.67563 -254.12547 387 16320 0 1056.6739 -94108.329 0 -94108.329 245272.74 2338.5056 682.81061 148.70546 1034.7947 -197.6712 -254.12253 388 16320 0 1056.666 -94108.329 0 -94108.329 245272.74 2338.4993 682.80024 148.6984 1034.8007 -197.66809 -254.11688 389 16320 0 1056.6695 -94108.329 0 -94108.329 245272.74 2338.5041 682.80522 148.69927 1034.7977 -197.67492 -254.11665 390 16320 0 1056.6607 -94108.329 0 -94108.329 245272.74 2338.4923 682.79458 148.69528 1034.8051 -197.67979 -254.11954 391 16320 0 1056.6631 -94108.329 0 -94108.329 245272.74 2338.5032 682.79111 148.69486 1034.8002 -197.67937 -254.1209 392 16320 0 1056.6571 -94108.329 0 -94108.329 245272.74 2338.5013 682.78161 148.68843 1034.8091 -197.67577 -254.1245 393 16320 0 1056.6449 -94108.329 0 -94108.329 245272.74 2338.4846 682.77169 148.67842 1034.8223 -197.67824 -254.12855 394 16320 0 1056.6545 -94108.329 0 -94108.329 245272.74 2338.5034 682.78152 148.67849 1034.8071 -197.67674 -254.12184 395 16320 0 1056.6377 -94108.329 0 -94108.329 245272.74 2338.4826 682.76484 148.66561 1034.8154 -197.67258 -254.11615 396 16320 0 1056.6255 -94108.329 0 -94108.329 245272.74 2338.4648 682.75261 148.65921 1034.8199 -197.67555 -254.12515 397 16320 0 1056.632 -94108.329 0 -94108.329 245272.74 2338.4801 682.75581 148.65996 1034.8093 -197.67196 -254.12483 398 16320 0 1056.628 -94108.329 0 -94108.329 245272.74 2338.4794 682.74905 148.65538 1034.8184 -197.66477 -254.12063 399 16320 0 1056.6236 -94108.329 0 -94108.329 245272.74 2338.4693 682.74798 148.65371 1034.8249 -197.67501 -254.1286 400 16320 0 1056.6248 -94108.329 0 -94108.329 245272.74 2338.4729 682.7484 148.65303 1034.8224 -197.67728 -254.12841 401 16320 0 1056.623 -94108.329 0 -94108.329 245272.74 2338.4715 682.74616 148.65136 1034.824 -197.67523 -254.12739 402 16320 0 1056.624 -94108.329 0 -94108.329 245272.74 2338.4728 682.74773 148.65148 1034.8219 -197.67525 -254.12794 403 16320 0 1056.624 -94108.329 0 -94108.329 245272.74 2338.4728 682.74773 148.65148 1034.8219 -197.67525 -254.12794 Loop time of 252.092 on 2 procs for 403 steps with 16320 atoms 98.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -94097.5902475924 -94108.3286046052 -94108.3286046052 Force two-norm initial, final = 11.589707 0.00054160477 Force max component initial, final = 0.82625287 6.9594107e-05 Final line search alpha, max atom move = 0.03125 2.1748158e-06 Iterations, force evaluations = 403 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.67 | 246.81 | 249.95 | 20.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8504 | 5.0014 | 8.1524 | 140.9 | 1.98 Output | 0.043237 | 0.048037 | 0.052836 | 2.2 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2301 | | | 0.09 Nlocal: 8160 ave 8160 max 8160 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6731.5 ave 6732 max 6731 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: 342670 ave 342680 max 342660 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 685340 Ave neighs/atom = 41.993873 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 30 44 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 403 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) = 6.659 | 6.659 | 6.659 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 403 16320 0 1056.624 -94108.329 0 -94108.329 245272.74 2338.4728 682.74773 148.65148 1034.8219 -197.67525 -254.12794 404 16320 0 669.89028 -94108.372 0 -94108.372 245305.99 1864.6665 325.7615 -180.7572 1036.9152 -85.807227 -163.22166 405 16320 0 362.48436 -94108.404 0 -94108.404 245332.42 1457.2408 52.636748 -422.42448 1039.106 -20.582824 -97.277687 406 16320 0 149.44782 -94108.432 0 -94108.432 245350.72 1128.6773 -121.03303 -559.30077 1040.7372 5.6953362 -53.877495 407 16320 0 35.617228 -94108.458 0 -94108.458 245360.46 883.08819 -190.64127 -585.59523 1040.5388 7.7721829 -27.88047 408 16320 0 0.29411505 -94108.485 0 -94108.485 245363.4 703.7186 -178.83722 -523.99903 1036.3816 3.5115037 -12.674844 409 16320 0 -0.95176026 -94108.511 0 -94108.511 245363.4 554.59449 -133.44712 -424.00265 1025.4434 1.7749717 -4.2820567 410 16320 0 -0.4657968 -94108.532 0 -94108.532 245363.27 437.35256 -97.611852 -341.1381 1008.1302 0.86944921 -1.8825976 411 16320 0 -0.4660189 -94108.548 0 -94108.548 245363.19 345.53093 -71.426106 -275.50288 985.89388 0.74249068 -0.91571521 412 16320 0 -0.39686859 -94108.563 0 -94108.563 245363.11 273.8547 -51.959627 -223.08568 959.80276 0.43434245 -0.55967518 413 16320 0 -0.37756631 -94108.575 0 -94108.575 245363.04 217.81063 -37.613302 -181.33002 930.66725 0.43074861 -0.23044384 414 16320 0 -0.35814659 -94108.586 0 -94108.586 245362.97 174.09242 -27.067873 -148.09899 899.11935 0.23184398 -0.095047026 415 16320 0 -0.34568066 -94108.596 0 -94108.596 245362.91 140.06143 -19.379009 -121.71946 865.6538 0.26672859 0.098575943 416 16320 0 -0.33261095 -94108.606 0 -94108.606 245362.85 113.65956 -13.819369 -100.83802 830.66708 0.10186093 0.14172125 417 16320 0 -0.31931523 -94108.615 0 -94108.615 245362.79 93.228615 -9.8417088 -84.344852 794.475 0.18678737 0.27680605 418 16320 0 -0.30457383 -94108.623 0 -94108.623 245362.73 77.457668 -7.0278215 -71.343568 757.33518 0.00032338827 0.24261279 419 16320 0 -0.28854809 -94108.631 0 -94108.631 245362.68 65.277584 -5.0607335 -61.082495 719.45254 0.18550525 0.37783504 420 16320 0 -0.27155953 -94108.638 0 -94108.638 245362.63 55.855116 -3.7013019 -52.968492 680.99692 -0.13604188 0.23369896 421 16320 0 -0.25344627 -94108.645 0 -94108.645 245362.57 48.493737 -2.7696212 -46.484454 642.09869 0.3385656 0.48800362 422 16320 0 -0.23546303 -94108.652 0 -94108.652 245362.52 42.692492 -2.1346001 -41.264281 602.87174 -0.52503986 0.040251548 423 16320 0 -0.21597445 -94108.658 0 -94108.658 245362.47 37.971184 -1.6972769 -36.921831 563.38925 1.1208222 0.88367577 424 16320 0 -0.19925585 -94108.663 0 -94108.663 245362.42 34.127574 -1.3947065 -33.330635 523.74083 -2.4145009 -0.95974123 425 16320 0 -0.17612963 -94108.669 0 -94108.669 245362.37 30.644894 -1.166469 -30.006814 483.92579 5.962012 3.3605603 426 16320 0 -0.16990306 -94108.673 0 -94108.673 245362.32 28.012516 -1.0121634 -27.510061 444.1103 -16.240606 -8.159146 427 16320 0 -0.10788952 -94108.677 0 -94108.677 245362.27 24.219317 -0.80707473 -23.735911 403.97303 49.809965 26.042854 428 16320 0 -0.16085008 -94108.681 0 -94108.681 245362.23 23.245055 -0.76865166 -22.958953 364.31393 -57.756365 -29.730252 429 16320 0 -0.13447482 -94108.685 0 -94108.685 245362.18 20.056126 -0.63864819 -19.820902 324.18768 -21.022437 -10.704182 430 16320 0 0.032227365 -94108.687 0 -94108.687 245362.13 15.878821 -0.34915772 -15.432981 283.80344 95.957073 49.925063 431 16320 0 0.0099625181 -94108.69 0 -94108.69 245362.08 13.760483 -0.31783606 -13.412759 243.76914 77.103784 40.114145 432 16320 0 -0.084162249 -94108.692 0 -94108.692 245362.08 14.54989 -0.4445801 -14.357796 238.9017 5.1140901 2.7690887 433 16320 0 -0.034695622 -94108.694 0 -94108.694 245362.04 12.72208 -0.31704171 -12.509126 198.93781 -33.41828 -17.176321 434 16320 0 -0.050596821 -94108.695 0 -94108.695 245362.02 10.364504 -0.2804229 -10.235871 178.69904 33.426034 17.479291 435 16320 0 -0.094579216 -94108.696 0 -94108.696 245361.98 7.9634764 -0.25377823 -7.9934358 138.6162 25.892702 13.467789 436 16320 0 -0.0505375 -94108.697 0 -94108.697 245361.97 8.3415423 -0.21808663 -8.2750681 134.42883 -10.06427 -5.1733773 437 16320 0 0.15617526 -94108.698 0 -94108.698 245361.91 5.7914445 0.029245849 -5.3521646 94.241166 9.9106706 5.3728493 438 16320 0 -0.27616735 -94108.698 0 -94108.698 245361.94 5.2661016 -0.39134234 -5.7032614 84.3049 -22.435983 -11.676354 439 16320 0 -0.79018752 -94108.699 0 -94108.699 245361.94 2.2278374 -0.82605709 -3.7723429 44.170066 -20.737286 -11.421795 440 16320 0 -0.30925723 -94108.699 0 -94108.699 245361.9 2.3656255 -0.34380123 -2.949596 43.261155 -2.6968798 -1.7923632 441 16320 0 0.79338383 -94108.699 0 -94108.699 245361.8 2.9450255 0.75589543 -1.3207695 38.190004 11.586992 6.571505 442 16320 0 1.3473379 -94108.699 0 -94108.699 245361.74 2.554904 1.2856699 0.20143988 18.124552 -2.5856047 0.98660897 443 16320 0 -3.8156121 -94108.699 0 -94108.699 245362.18 -3.1549987 -3.8443527 -4.4474848 13.142912 8.0531527 1.2593792 444 16320 0 -6.1294085 -94108.699 0 -94108.699 245362.37 -5.8738762 -6.1244476 -6.3899017 8.167441 10.807956 -1.0651023 445 16320 0 -2.8986273 -94108.699 0 -94108.699 245362.09 -2.6536301 -2.8796473 -3.1626044 5.6721606 2.1757308 -4.4169144 446 16320 0 0.24904678 -94108.699 0 -94108.699 245361.82 0.5542689 0.26372584 -0.070854394 5.4379249 -0.1605008 -1.9401407 447 16320 0 -0.060506333 -94108.699 0 -94108.699 245361.84 0.23532206 -0.051422355 -0.36541871 5.2039675 0.49477321 -0.19392781 448 16320 0 0.10231952 -94108.699 0 -94108.699 245361.83 0.41337031 0.099014377 -0.20542611 4.5644727 -1.6508895 -0.068652175 449 16320 0 0.25238155 -94108.699 0 -94108.699 245361.81 0.44020227 0.21028687 0.10665549 2.0182631 -0.65092907 2.6837677 450 16320 0 -0.22636178 -94108.699 0 -94108.699 245361.85 -0.15957532 -0.26689263 -0.25261739 0.80191479 0.70300257 0.39874286 451 16320 0 -0.097395713 -94108.699 0 -94108.699 245361.84 -0.029934212 -0.13230009 -0.12995283 0.73526424 0.10351791 -0.055375234 452 16320 0 0.56392049 -94108.699 0 -94108.699 245361.79 0.60550788 0.57855009 0.50770352 0.57833767 -0.76400972 -0.050271828 453 16320 0 0.34695752 -94108.699 0 -94108.699 245361.8 0.21922534 0.51869146 0.30295577 -0.05346744 0.76156527 1.3811466 454 16320 0 -2.853739 -94108.699 0 -94108.699 245362.08 -3.3916899 -2.2988693 -2.8706578 -2.5138669 -1.3714828 -1.2041207 455 16320 0 -1.0392776 -94108.699 0 -94108.699 245361.92 -1.906831 -0.2888713 -0.92213061 -4.9897397 0.032879486 -1.4804369 456 16320 0 0.78108131 -94108.699 0 -94108.699 245361.76 0.10417616 1.2795517 0.95951605 -4.8918571 0.43519273 0.19591299 457 16320 0 -0.94588332 -94108.699 0 -94108.699 245361.91 -1.171068 -0.97677637 -0.6898056 -4.3021494 -1.5116867 0.11021758 458 16320 0 -2.7438944 -94108.699 0 -94108.699 245362.07 -1.6533429 -4.4175739 -2.1607664 -1.8971417 -0.010125504 1.7027433 459 16320 0 3.0348392 -94108.699 0 -94108.699 245361.57 4.1291627 1.492486 3.4828689 -0.59959203 0.023897967 -0.41764432 460 16320 0 2.3245077 -94108.699 0 -94108.699 245361.64 2.9453688 1.5874447 2.4407097 0.71023989 0.13124162 -1.9007955 461 16320 0 -0.63336529 -94108.699 0 -94108.699 245361.89 -0.27834831 -0.96794169 -0.65380586 1.024348 0.32315274 -0.79135193 462 16320 0 0.32692503 -94108.699 0 -94108.699 245361.81 0.60117752 0.10041823 0.27917934 0.97515944 -0.12697082 -0.13537252 463 16320 0 -0.84060395 -94108.699 0 -94108.699 245361.91 -0.81003914 -0.81129119 -0.9004815 0.83014178 0.58860298 0.73383759 464 16320 0 -2.0934722 -94108.699 0 -94108.699 245362.02 -2.8555641 -1.2009106 -2.2239419 0.2699931 0.093544188 1.3331044 465 16320 0 0.604231 -94108.699 0 -94108.699 245361.78 -0.28888304 1.613249 0.48832709 -0.0091421694 -0.68103626 0.11085015 466 16320 0 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0.094349543 761 16320 0 -0.083144008 -94108.7 0 -94108.7 245362.08 0.41548269 -1.1325572 0.46764244 0.76486295 0.31789585 0.15496971 762 16320 0 0.12243608 -94108.7 0 -94108.7 245362.07 0.32880332 -0.2621445 0.30064941 0.70262639 -0.20015123 -0.22025811 763 16320 0 -0.056871039 -94108.7 0 -94108.7 245362.08 -0.1929163 0.30522933 -0.28292614 0.5841512 0.2284688 0.11715838 764 16320 0 -0.085820489 -94108.7 0 -94108.7 245362.09 -0.35598274 0.58130147 -0.4827802 0.50161452 0.081263658 0.10286542 765 16320 0 0.18024752 -94108.7 0 -94108.7 245362.06 0.10121423 0.43548485 0.0040434733 0.44837024 -0.32754234 -0.21730161 766 16320 0 0.16812409 -94108.7 0 -94108.7 245362.06 0.3964748 -0.28419903 0.39209652 0.33823599 0.10653019 -0.082583247 767 16320 0 -0.66084397 -94108.7 0 -94108.7 245362.13 -0.36242283 -1.2913094 -0.32879971 0.17867145 -0.11685017 0.1270931 768 16320 0 1.3845663 -94108.7 0 -94108.7 245361.96 1.4454749 1.1357353 1.5724887 -0.44565829 0.089351243 0.56003286 769 16320 0 0.095077981 -94108.7 0 -94108.7 245362.07 -0.41194914 0.85254683 -0.15536374 -1.6901495 -0.32540568 -0.24609414 770 16320 0 -0.55232805 -94108.7 0 -94108.7 245362.12 -1.0760158 0.19942312 -0.78039148 -2.0088365 0.55454627 0.1119025 771 16320 0 -0.9181321 -94108.7 0 -94108.7 245362.15 -0.99981704 -1.0354704 -0.71910887 -3.2861229 1.0529207 0.43762362 772 16320 0 0.18916391 -94108.7 0 -94108.7 245362.06 0.27322181 -0.20711441 0.50138434 -3.5967638 -0.73876083 -0.38024659 773 16320 0 3.658768 -94108.7 0 -94108.7 245361.76 4.0125027 2.6154003 4.3484011 -4.2056813 -1.9756708 -0.57608342 774 16320 0 1.010337 -94108.7 0 -94108.7 245361.99 1.5591964 -1.0468439 2.5186584 -5.4360929 3.5464967 2.5737832 775 16320 0 -7.3913112 -94108.7 0 -94108.7 245362.71 -6.6402932 -10.79816 -4.7354806 -7.8527375 4.7007171 2.790325 776 16320 0 -2.3432143 -94108.7 0 -94108.7 245362.28 -1.6883699 -5.5851788 0.24390564 -9.0180228 -3.9426852 -2.2419006 777 16320 0 10.010818 -94108.7 0 -94108.7 245361.21 9.8311501 8.4708773 11.730426 -10.205242 -4.9893048 -3.3308049 778 16320 0 6.7049673 -94108.7 0 -94108.7 245361.5 5.5406335 7.0818382 7.4924302 -10.865409 4.0240053 1.4951922 779 16320 0 -13.138718 -94108.7 0 -94108.7 245363.22 -15.037627 -10.629745 -13.748781 -10.894105 1.8485906 1.3650201 780 16320 0 -11.457068 -94108.7 0 -94108.7 245363.08 -13.6372 -7.1932323 -13.540772 -10.107191 -6.9167221 -2.3398048 781 16320 0 23.564453 -94108.7 0 -94108.7 245360.06 21.448124 28.97912 20.266116 -7.5506148 1.2357802 1.5833387 782 16320 0 33.557415 -94108.7 0 -94108.7 245359.24 33.640556 37.397396 29.634292 2.7011532 20.92672 7.7587494 783 16320 0 -14.662746 -94108.701 0 -94108.701 245363.48 -9.1778761 -15.733434 -19.076928 23.358675 1.7222673 -6.6402971 784 16320 0 1.7498281 -94108.701 0 -94108.701 245362.08 6.9244391 0.16117206 -1.8361267 26.183408 -3.9397889 -2.3653841 785 16320 0 4.4759841 -94108.701 0 -94108.701 245361.85 7.7701906 3.4037837 2.2539781 25.729951 5.9391915 6.0626703 786 16320 0 -6.8189253 -94108.701 0 -94108.701 245362.84 -17.012814 -3.2748752 -0.16908713 18.361464 12.007353 18.351122 787 16320 0 -4.6712279 -94108.701 0 -94108.701 245362.66 -18.34638 0.10591582 4.2267809 14.281042 -5.0485983 5.8001508 788 16320 0 5.2148977 -94108.701 0 -94108.701 245361.81 -4.4301442 8.3913906 11.683447 11.184497 0.65961773 -2.4876745 789 16320 0 -8.9748474 -94108.701 0 -94108.701 245363.04 -9.5978687 -9.0571773 -8.2694962 6.9259262 1.7038328 -1.0748322 790 16320 0 -3.1494283 -94108.701 0 -94108.701 245362.53 0.025035583 -4.4761202 -4.9972002 4.940817 -0.51310305 -0.34835843 791 16320 0 1.043809 -94108.701 0 -94108.701 245362.17 3.4659356 0.094174806 -0.42868351 4.863069 0.47306338 0.22974605 792 16320 0 0.87633523 -94108.701 0 -94108.701 245362.18 1.4837562 0.82756013 0.31768935 4.5481129 -0.85616473 -0.39762444 793 16320 0 -1.1468406 -94108.701 0 -94108.701 245362.36 -1.6360512 -0.72710391 -1.0773665 4.0928963 1.1285335 0.60171751 794 16320 0 -2.2934432 -94108.701 0 -94108.701 245362.45 -4.2648256 -1.2823476 -1.3331565 3.0892586 1.3876552 0.67414125 795 16320 0 -0.79233432 -94108.701 0 -94108.701 245362.32 -2.7211038 0.17090303 0.17319779 2.7790065 -0.023496125 -0.043463881 796 16320 0 1.1437076 -94108.701 0 -94108.701 245362.16 0.18102637 1.6053989 1.6446974 2.4006857 0.064314198 0.065961225 797 16320 0 -0.99875239 -94108.701 0 -94108.701 245362.34 -0.90767909 -1.0623553 -1.0262228 1.897656 -0.15745234 -0.065891009 798 16320 0 -0.326353 -94108.701 0 -94108.701 245362.28 0.41274512 -0.68773388 -0.70407024 1.4646694 0.14450602 0.065488152 799 16320 0 0.56656653 -94108.701 0 -94108.701 245362.21 1.0942575 0.35016384 0.25527822 1.3424816 -0.3022062 -0.15756593 800 16320 0 0.49616241 -94108.701 0 -94108.701 245362.21 0.0096198031 0.88957323 0.58929419 0.86501354 0.37411721 0.2157383 801 16320 0 -0.25790337 -94108.701 0 -94108.701 245362.28 -1.0267267 0.27912965 -0.026113018 0.59693232 -0.10224063 -0.040422901 802 16320 0 0.02591431 -94108.701 0 -94108.701 245362.25 -0.30219015 0.12268247 0.2572506 -0.090061599 -0.051186396 -0.060010047 803 16320 0 0.02591431 -94108.701 0 -94108.701 245362.25 -0.30219015 0.12268247 0.2572506 -0.090061599 -0.051186396 -0.060010047 Loop time of 352.307 on 2 procs for 400 steps with 16320 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -94108.3286046053 -94108.7008373781 -94108.7008373781 Force two-norm initial, final = 422.17773 0.090238996 Force max component initial, final = 357.99029 0.046224349 Final line search alpha, max atom move = 1.0563291e-06 4.8828125e-08 Iterations, force evaluations = 400 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 342.43 | 345.98 | 349.53 | 19.1 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.7969 | 5.3649 | 8.9329 | 154.0 | 1.52 Output | 0.042423 | 0.047392 | 0.05236 | 2.3 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9176 | | | 0.26 Nlocal: 8160 ave 8170 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6740.5 ave 6751 max 6730 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: 342870 ave 343300 max 342440 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 685740 Ave neighs/atom = 42.018382 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:10:05