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 (77.640537 115.88536 24.896787) with tilt (0 -0.40000112 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20520 atoms reading velocities ... 20520 velocities read_data CPU = 0.137 seconds Changing box ... triclinic box = (0 0 0) to (77.640537 115.88536 24.896787) with tilt (0 -0.40000112 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_020840179467_002#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 25 36 8 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) = 12.02 | 12.02 | 12.02 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 20520 0 1534.7996 -91271.312 0 -91271.312 224006.39 2508.9363 1223.7123 871.75004 910.43223 75.422294 127.05229 1 20520 0 1514.3957 -91271.756 0 -91271.756 224006.39 2504.4448 1206.9857 831.75647 927.40378 74.461818 126.86563 2 20520 0 1503.311 -91272.105 0 -91272.105 224006.39 2505.7979 1198.7877 805.34747 941.58502 73.172995 127.51579 3 20520 0 1502.1717 -91272.28 0 -91272.28 224006.39 2497.0209 1193.4982 815.99594 936.4864 72.006064 127.11017 4 20520 0 1497.4711 -91272.394 0 -91272.394 224006.39 2493.8589 1187.2538 811.30069 940.90653 70.3265 126.13859 5 20520 0 1491.1855 -91272.467 0 -91272.467 224006.39 2493.8022 1180.9549 798.79934 949.64919 68.733894 125.05204 6 20520 0 1487.3981 -91272.525 0 -91272.525 224006.39 2493.0583 1175.5338 793.60221 955.94875 66.863204 123.54147 7 20520 0 1485.6813 -91272.589 0 -91272.589 224006.39 2488.5715 1171.5898 796.88249 954.59692 66.41984 123.17818 8 20520 0 1482.8431 -91272.617 0 -91272.617 224006.39 2486.2524 1167.3364 794.94036 956.49329 66.185983 123.10512 9 20520 0 1472.651 -91272.708 0 -91272.708 224006.39 2479.6137 1150.7371 787.60217 967.70704 64.872592 122.92014 10 20520 0 1460.4952 -91272.848 0 -91272.848 224006.39 2470.0532 1129.6194 781.81304 980.4673 62.907526 123.04195 11 20520 0 1454.3237 -91272.935 0 -91272.935 224006.39 2466.3556 1120.194 776.42156 987.34874 62.866676 124.43855 12 20520 0 1452.8324 -91272.985 0 -91272.985 224006.39 2464.0967 1115.0324 779.36816 990.30936 63.751452 127.02977 13 20520 0 1450.8594 -91273.02 0 -91273.02 224006.39 2463.0635 1109.768 779.74667 994.59132 64.777263 129.77259 14 20520 0 1448.0998 -91273.058 0 -91273.058 224006.39 2462.6039 1106.4048 775.29079 998.0108 65.245641 130.74096 15 20520 0 1447.4059 -91273.081 0 -91273.081 224006.39 2462.7623 1104.8618 774.59372 999.56069 66.075799 132.09973 16 20520 0 1446.4123 -91273.093 0 -91273.093 224006.39 2462.919 1103.0772 773.24067 1001.2065 66.755264 133.27456 17 20520 0 1445.4933 -91273.104 0 -91273.104 224006.39 2462.1618 1101.6953 772.62277 1001.7626 66.979001 133.69544 18 20520 0 1445.047 -91273.115 0 -91273.115 224006.39 2461.0998 1100.0547 773.98637 1002.0635 67.599737 134.76131 19 20520 0 1443.6274 -91273.129 0 -91273.129 224006.39 2459.8307 1096.7253 774.32615 1003.6753 68.631016 136.58917 20 20520 0 1435.7829 -91273.205 0 -91273.205 224006.39 2457.6358 1079.8301 769.88292 1018.2877 75.650262 148.06342 21 20520 0 1430.0394 -91273.28 0 -91273.28 224006.39 2455.6895 1063.8231 770.6057 1031.4765 82.115157 157.88541 22 20520 0 1424.1791 -91273.334 0 -91273.334 224006.39 2455.3181 1048.4867 768.73256 1048.2433 88.846163 167.15618 23 20520 0 1421.7347 -91273.355 0 -91273.355 224006.39 2454.6862 1045.6882 764.82981 1051.0554 89.293236 167.62872 24 20520 0 1420.0197 -91273.378 0 -91273.378 224006.39 2453.0238 1042.9077 764.12749 1051.6174 88.946388 166.86149 25 20520 0 1418.3938 -91273.395 0 -91273.395 224006.39 2451.6441 1040.7831 762.75435 1052.4101 88.767337 166.32945 26 20520 0 1415.8833 -91273.417 0 -91273.417 224006.39 2450.1612 1037.2952 760.19342 1054.0607 87.939793 164.68665 27 20520 0 1413.5645 -91273.433 0 -91273.433 224006.39 2448.9504 1034.1529 757.59035 1056.1715 87.503874 163.51638 28 20520 0 1411.632 -91273.443 0 -91273.443 224006.39 2448.0603 1031.5965 755.23926 1058.2008 87.292103 162.68144 29 20520 0 1409.062 -91273.457 0 -91273.457 224006.39 2445.959 1026.798 754.42901 1061.4859 87.820087 161.86197 30 20520 0 1407.5259 -91273.463 0 -91273.463 224006.39 2445.0864 1023.9873 753.50394 1063.8856 88.320082 161.50572 31 20520 0 1407.0109 -91273.472 0 -91273.472 224006.39 2445.344 1023.3386 752.34994 1065.0503 89.000776 161.94418 32 20520 0 1406.9723 -91273.481 0 -91273.481 224006.39 2445.3629 1022.6053 752.94866 1065.6619 90.18125 162.64234 33 20520 0 1406.764 -91273.491 0 -91273.491 224006.39 2445.1852 1021.7825 753.32446 1066.373 91.482058 163.3161 34 20520 0 1406.7007 -91273.502 0 -91273.502 224006.39 2445.0441 1020.1429 754.91507 1068.2514 94.937345 165.06838 35 20520 0 1406.665 -91273.507 0 -91273.507 224006.39 2445.2559 1018.9166 755.82254 1069.9767 97.384853 166.01993 36 20520 0 1406.248 -91273.511 0 -91273.511 224006.39 2445.1569 1018.5328 755.05425 1070.3796 97.186015 165.66632 37 20520 0 1405.407 -91273.517 0 -91273.517 224006.39 2444.737 1017.7023 753.78157 1071.2039 97.083663 165.20247 38 20520 0 1405.1193 -91273.52 0 -91273.52 224006.39 2444.2799 1017.2318 753.84615 1071.1837 97.14042 165.08755 39 20520 0 1404.5173 -91273.525 0 -91273.525 224006.39 2443.6632 1016.3298 753.55891 1071.3786 97.114664 164.64965 40 20520 0 1403.0204 -91273.531 0 -91273.531 224006.39 2442.7279 1014.3287 752.00472 1072.6189 97.633176 164.12788 41 20520 0 1399.9959 -91273.538 0 -91273.538 224006.39 2440.9341 1009.631 749.42269 1075.5133 98.65316 162.30154 42 20520 0 1398.5091 -91273.549 0 -91273.549 224006.39 2439.9856 1007.0908 748.45102 1077.0032 99.117668 161.39996 43 20520 0 1398.1295 -91273.555 0 -91273.555 224006.39 2439.9969 1006.5271 747.86453 1077.7551 99.522822 161.56806 44 20520 0 1398.1304 -91273.563 0 -91273.563 224006.39 2440.8479 1005.8832 747.66006 1079.1434 100.57471 161.87391 45 20520 0 1398.1584 -91273.569 0 -91273.569 224006.39 2441.3575 1005.2819 747.83595 1080.2178 101.83812 162.40885 46 20520 0 1397.9751 -91273.574 0 -91273.574 224006.39 2440.84 1004.9648 748.12059 1079.9742 102.02322 162.43904 47 20520 0 1397.8781 -91273.576 0 -91273.576 224006.39 2440.5444 1004.6426 748.44737 1079.8481 102.13873 162.17165 48 20520 0 1397.7333 -91273.578 0 -91273.578 224006.39 2440.2099 1004.2707 748.7194 1079.8369 102.45994 162.06861 49 20520 0 1397.6101 -91273.579 0 -91273.579 224006.39 2440.1995 1004.088 748.54291 1080.0682 102.61374 162.08913 50 20520 0 1397.4035 -91273.581 0 -91273.581 224006.39 2440.297 1003.6695 748.24395 1080.5599 102.79437 161.86167 51 20520 0 1396.7778 -91273.585 0 -91273.585 224006.39 2440.3413 1002.3857 747.60642 1081.9003 103.74921 161.54765 52 20520 0 1393.607 -91273.604 0 -91273.604 224006.39 2440.2085 995.18232 745.43023 1088.4403 108.44614 158.61891 53 20520 0 1390.9916 -91273.626 0 -91273.626 224006.39 2438.8796 988.96898 745.12629 1092.4619 111.85261 155.47982 54 20520 0 1386.9674 -91273.654 0 -91273.654 224006.39 2436.5055 979.64699 744.74984 1098.6802 117.72605 151.37569 55 20520 0 1386.0756 -91273.667 0 -91273.667 224006.39 2435.9446 978.53644 743.74584 1099.3126 118.21681 151.37645 56 20520 0 1385.2941 -91273.675 0 -91273.675 224006.39 2436.058 977.79302 742.03131 1100.0299 118.13542 151.26514 57 20520 0 1384.6611 -91273.68 0 -91273.68 224006.39 2435.9657 976.90568 741.11178 1100.1986 117.63331 150.51746 58 20520 0 1383.8372 -91273.685 0 -91273.685 224006.39 2435.713 975.84248 739.95614 1100.3562 117.2301 149.86973 59 20520 0 1383.4484 -91273.689 0 -91273.689 224006.39 2435.3794 975.44649 739.51932 1100.377 117.31414 149.89612 60 20520 0 1383.2517 -91273.692 0 -91273.692 224006.39 2435.0918 975.14192 739.52154 1100.2034 117.19443 149.5573 61 20520 0 1383.2208 -91273.692 0 -91273.692 224006.39 2435.0311 975.0616 739.56979 1100.1608 117.12717 149.4101 62 20520 0 1382.9771 -91273.694 0 -91273.694 224006.39 2434.8948 974.61521 739.42124 1100.225 116.92221 148.71503 63 20520 0 1381.6173 -91273.7 0 -91273.7 224006.39 2434.6971 972.57349 737.58119 1101.2526 116.47168 146.1496 64 20520 0 1381.1053 -91273.703 0 -91273.703 224006.39 2434.6184 971.6563 737.04115 1101.556 116.2353 144.86032 65 20520 0 1380.747 -91273.705 0 -91273.705 224006.39 2434.4213 970.71545 737.10427 1101.5414 116.31975 143.86473 66 20520 0 1379.8277 -91273.709 0 -91273.709 224006.39 2434.448 968.61815 736.41693 1102.2548 116.60857 141.72462 67 20520 0 1379.0442 -91273.716 0 -91273.716 224006.39 2434.7672 967.05576 735.30968 1103.4313 116.90828 140.05732 68 20520 0 1378.5936 -91273.721 0 -91273.721 224006.39 2434.7738 965.87324 735.13389 1104.0411 117.14836 138.25764 69 20520 0 1377.9874 -91273.724 0 -91273.724 224006.39 2435.0426 964.34416 734.57534 1105.1376 117.37885 135.54735 70 20520 0 1376.5737 -91273.735 0 -91273.735 224006.39 2435.173 961.44921 733.09899 1107.0652 117.83281 131.52444 71 20520 0 1375.7679 -91273.742 0 -91273.742 224006.39 2434.3938 959.21853 733.69147 1107.2056 118.14436 128.39222 72 20520 0 1375.3293 -91273.744 0 -91273.744 224006.39 2434.152 958.12647 733.7094 1107.4404 118.24277 126.7646 73 20520 0 1374.9629 -91273.748 0 -91273.748 224006.39 2434.1192 957.71035 733.0591 1107.7778 118.22952 126.47187 74 20520 0 1374.7037 -91273.75 0 -91273.75 224006.39 2434.2041 957.47627 732.43076 1108.1198 118.22533 126.39817 75 20520 0 1374.5456 -91273.751 0 -91273.751 224006.39 2434.1695 957.21228 732.25493 1108.1847 118.20563 126.20605 76 20520 0 1374.1861 -91273.752 0 -91273.752 224006.39 2434.2019 956.75368 731.60269 1108.4738 118.15217 125.86109 77 20520 0 1373.1408 -91273.754 0 -91273.754 224006.39 2434.0138 955.25791 730.15062 1108.9955 117.98392 124.54061 78 20520 0 1372.8665 -91273.756 0 -91273.756 224006.39 2433.6962 954.63411 730.2693 1108.8489 117.77363 123.4581 79 20520 0 1372.1749 -91273.758 0 -91273.758 224006.39 2433.2077 953.50401 729.81301 1109.0912 117.48644 121.36761 80 20520 0 1371.7598 -91273.76 0 -91273.76 224006.39 2433.2147 953.09912 728.96556 1109.6742 117.46829 120.76056 81 20520 0 1371.6371 -91273.762 0 -91273.762 224006.39 2433.2595 952.92126 728.73041 1110.0893 117.42174 120.10302 82 20520 0 1371.5757 -91273.763 0 -91273.763 224006.39 2433.1666 952.77191 728.78852 1110.3877 117.49525 119.45499 83 20520 0 1371.2361 -91273.768 0 -91273.768 224006.39 2432.8746 951.93727 728.89641 1111.4195 117.62282 116.82749 84 20520 0 1370.9945 -91273.77 0 -91273.77 224006.39 2432.7388 951.49691 728.74772 1111.6765 117.57615 116.09618 85 20520 0 1370.7811 -91273.772 0 -91273.772 224006.39 2432.5977 951.14416 728.60155 1111.5973 117.57023 115.987 86 20520 0 1370.6334 -91273.772 0 -91273.772 224006.39 2432.5407 950.81061 728.54881 1111.5187 117.4971 115.76107 87 20520 0 1370.5226 -91273.773 0 -91273.773 224006.39 2432.6075 950.60993 728.35054 1111.6527 117.42752 115.54537 88 20520 0 1370.368 -91273.773 0 -91273.773 224006.39 2432.6213 950.41781 728.06482 1111.7963 117.38995 115.39004 89 20520 0 1370.252 -91273.774 0 -91273.774 224006.39 2432.5267 950.27458 727.95472 1111.8052 117.33514 115.21349 90 20520 0 1370.1017 -91273.775 0 -91273.775 224006.39 2432.4067 950.01012 727.88832 1111.8237 117.20955 114.81521 91 20520 0 1369.2916 -91273.777 0 -91273.777 224006.39 2432.0338 948.83507 727.00581 1112.3899 116.70061 113.01968 92 20520 0 1367.1185 -91273.783 0 -91273.783 224006.39 2431.1536 945.62536 724.57644 1114.1085 115.0399 107.48149 93 20520 0 1366.1287 -91273.788 0 -91273.788 224006.39 2430.754 944.22711 723.40494 1114.9269 114.30512 105.08869 94 20520 0 1365.5082 -91273.79 0 -91273.79 224006.39 2430.5154 943.45266 722.55645 1115.5521 113.9892 103.84199 95 20520 0 1364.7073 -91273.793 0 -91273.793 224006.39 2429.9837 942.09922 722.03907 1116.3845 113.20362 100.98933 96 20520 0 1364.3733 -91273.798 0 -91273.798 224006.39 2429.4935 941.30873 722.31784 1116.6182 112.71174 99.284073 97 20520 0 1364.1717 -91273.802 0 -91273.802 224006.39 2429.3759 941.05777 722.08131 1116.9106 112.63937 98.927289 98 20520 0 1364.1141 -91273.802 0 -91273.802 224006.39 2429.4558 941.02748 721.85891 1117.097 112.62532 98.882028 99 20520 0 1364.0977 -91273.803 0 -91273.803 224006.39 2429.4648 941.00308 721.82522 1117.1931 112.61598 98.826639 100 20520 0 1364.0804 -91273.803 0 -91273.803 224006.39 2429.5238 940.94197 721.77538 1117.3928 112.5181 98.60036 101 20520 0 1363.7884 -91273.805 0 -91273.805 224006.39 2429.4032 940.42023 721.54176 1118.1412 111.94721 97.451738 102 20520 0 1363.7439 -91273.806 0 -91273.806 224006.39 2429.2181 940.16464 721.8491 1118.2601 111.54514 96.70297 103 20520 0 1363.3292 -91273.808 0 -91273.808 224006.39 2428.4365 939.61086 721.94021 1118.124 110.41309 95.476866 104 20520 0 1362.2321 -91273.81 0 -91273.81 224006.39 2427.8901 938.65151 720.15479 1119.1062 108.82891 93.782724 105 20520 0 1361.833 -91273.812 0 -91273.812 224006.39 2427.6654 938.28199 719.55172 1119.5049 108.15322 92.990774 106 20520 0 1361.6274 -91273.814 0 -91273.814 224006.39 2427.4795 938.03022 719.37263 1119.62 107.79945 92.568098 107 20520 0 1361.5569 -91273.815 0 -91273.815 224006.39 2427.4155 937.93201 719.32306 1119.7243 107.52933 92.260783 108 20520 0 1361.5094 -91273.815 0 -91273.815 224006.39 2427.4086 937.89905 719.22052 1119.8103 107.45624 92.197922 109 20520 0 1361.4687 -91273.815 0 -91273.815 224006.39 2427.3671 937.83909 719.1998 1119.829 107.38165 92.16044 110 20520 0 1361.4491 -91273.816 0 -91273.816 224006.39 2427.3174 937.76225 719.26766 1119.8572 107.2011 92.014945 111 20520 0 1361.1838 -91273.817 0 -91273.817 224006.39 2427.1628 937.33736 719.05116 1120.194 106.51162 91.479562 112 20520 0 1360.9816 -91273.818 0 -91273.818 224006.39 2427.0486 937.04222 718.85409 1120.4769 105.93933 90.983067 113 20520 0 1360.4031 -91273.82 0 -91273.82 224006.39 2426.651 936.21784 718.34033 1121.366 104.16153 89.295864 114 20520 0 1358.8179 -91273.822 0 -91273.822 224006.39 2425.7059 934.3701 716.37777 1124.0179 99.340551 84.79226 115 20520 0 1356.7976 -91273.826 0 -91273.826 224006.39 2424.1726 931.96001 714.26025 1127.065 92.75839 78.725176 116 20520 0 1356.0448 -91273.833 0 -91273.833 224006.39 2423.0709 930.966 714.09763 1127.5278 90.30971 76.674502 117 20520 0 1355.3559 -91273.836 0 -91273.836 224006.39 2422.6288 930.46351 712.9753 1128.1185 89.056761 75.851503 118 20520 0 1354.9116 -91273.838 0 -91273.838 224006.39 2422.2226 930.06675 712.44555 1128.388 88.052335 75.167234 119 20520 0 1354.9316 -91273.839 0 -91273.839 224006.39 2422.0442 929.94128 712.80919 1128.1621 87.980126 75.07279 120 20520 0 1354.7407 -91273.84 0 -91273.84 224006.39 2421.9158 929.73036 712.57584 1128.1983 87.738013 74.905058 121 20520 0 1354.5993 -91273.841 0 -91273.841 224006.39 2421.9174 929.67043 712.21022 1128.3681 87.650715 74.877551 122 20520 0 1354.4605 -91273.841 0 -91273.841 224006.39 2421.7374 929.59151 712.05247 1128.3561 87.28661 74.718888 123 20520 0 1354.1486 -91273.842 0 -91273.842 224006.39 2421.3601 929.41581 711.66976 1128.3135 86.50121 74.439851 124 20520 0 1354.112 -91273.842 0 -91273.842 224006.39 2421.3557 929.37681 711.60336 1128.3598 86.408293 74.415804 125 20520 0 1354.1112 -91273.842 0 -91273.842 224006.39 2421.3625 929.34163 711.62944 1128.4252 86.24119 74.331714 126 20520 0 1354.0598 -91273.842 0 -91273.842 224006.39 2421.371 929.29745 711.51084 1128.5635 85.998499 74.244957 127 20520 0 1353.9038 -91273.843 0 -91273.843 224006.39 2421.1655 929.0649 711.48085 1128.9618 84.360777 73.583502 128 20520 0 1353.7603 -91273.843 0 -91273.843 224006.39 2421.0069 928.92895 711.34512 1129.2069 83.42821 73.24556 129 20520 0 1353.556 -91273.844 0 -91273.844 224006.39 2420.7556 928.75721 711.15525 1129.5166 82.037644 72.681831 130 20520 0 1353.2625 -91273.845 0 -91273.845 224006.39 2420.3927 928.497 710.8979 1129.8498 80.441646 72.06139 131 20520 0 1351.5484 -91273.848 0 -91273.848 224006.39 2418.7011 927.00626 708.93796 1131.8954 71.751663 68.54743 132 20520 0 1349.6693 -91273.85 0 -91273.85 224006.39 2417.1533 925.28063 706.57388 1134.2376 62.76088 64.815113 133 20520 0 1347.5491 -91273.855 0 -91273.855 224006.39 2415.3309 923.08176 704.23464 1136.7415 52.305694 60.496938 134 20520 0 1347.3008 -91273.858 0 -91273.858 224006.39 2414.9592 922.76977 704.17341 1136.8608 51.012861 59.980632 135 20520 0 1347.1856 -91273.859 0 -91273.859 224006.39 2414.8868 922.68666 703.98337 1136.9946 50.735487 59.875354 136 20520 0 1347.1825 -91273.859 0 -91273.859 224006.39 2414.8434 922.65708 704.04697 1137.0114 50.662994 59.862328 137 20520 0 1347.2152 -91273.86 0 -91273.86 224006.39 2414.8145 922.67751 704.15374 1137.0614 50.389377 59.697068 138 20520 0 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20520 0 1341.4457 -91273.868 0 -91273.868 224006.39 2412.983 914.98771 696.36628 1138.377 26.021769 49.19548 269 20520 0 1341.4327 -91273.868 0 -91273.868 224006.39 2412.9794 914.97048 696.34831 1138.3777 25.987943 49.19318 270 20520 0 1341.4156 -91273.868 0 -91273.868 224006.39 2412.9767 914.94344 696.32672 1138.3742 25.95114 49.192204 271 20520 0 1341.4061 -91273.868 0 -91273.868 224006.39 2412.9757 914.92593 696.31677 1138.3725 25.915985 49.180784 272 20520 0 1341.3883 -91273.868 0 -91273.868 224006.39 2412.9761 914.90154 696.28722 1138.382 25.847825 49.144746 273 20520 0 1341.3206 -91273.868 0 -91273.868 224006.39 2412.9606 914.80801 696.1933 1138.4083 25.564762 48.983252 274 20520 0 1341.2425 -91273.868 0 -91273.868 224006.39 2412.9304 914.70603 696.0912 1138.4394 25.232252 48.801083 275 20520 0 1341.1352 -91273.868 0 -91273.868 224006.39 2412.8936 914.58733 695.92469 1138.5077 24.858356 48.619078 276 20520 0 1341.0913 -91273.868 0 -91273.868 224006.39 2412.8694 914.54179 695.86266 1138.5362 24.707503 48.563231 277 20520 0 1341.0572 -91273.868 0 -91273.868 224006.39 2412.8591 914.49263 695.81977 1138.5461 24.562481 48.516567 278 20520 0 1341.0387 -91273.868 0 -91273.868 224006.39 2412.8594 914.4637 695.79306 1138.5496 24.500073 48.498539 279 20520 0 1341.0367 -91273.868 0 -91273.868 224006.39 2412.8603 914.4607 695.78899 1138.5477 24.499636 48.497409 280 20520 0 1341.0373 -91273.868 0 -91273.868 224006.39 2412.8619 914.45726 695.79269 1138.5379 24.497037 48.494386 281 20520 0 1341.0369 -91273.868 0 -91273.868 224006.39 2412.8622 914.45605 695.79258 1138.5343 24.497087 48.493487 282 20520 0 1341.0347 -91273.868 0 -91273.868 224006.39 2412.8604 914.45358 695.79017 1138.5171 24.486338 48.48673 283 20520 0 1341.0315 -91273.868 0 -91273.868 224006.39 2412.853 914.45035 695.79122 1138.4786 24.474279 48.479217 284 20520 0 1341.0277 -91273.868 0 -91273.868 224006.39 2412.845 914.44951 695.78849 1138.4567 24.457638 48.472722 285 20520 0 1341.0258 -91273.868 0 -91273.868 224006.39 2412.8443 914.44914 695.78394 1138.456 24.451884 48.471293 286 20520 0 1341.0261 -91273.868 0 -91273.868 224006.39 2412.8447 914.44953 695.78418 1138.4575 24.445142 48.468762 287 20520 0 1341.0253 -91273.868 0 -91273.868 224006.39 2412.8459 914.44876 695.78128 1138.4601 24.43656 48.465396 288 20520 0 1341.0241 -91273.868 0 -91273.868 224006.39 2412.847 914.44713 695.77821 1138.4639 24.422832 48.459686 289 20520 0 1341.0217 -91273.868 0 -91273.868 224006.39 2412.8467 914.44323 695.77518 1138.467 24.406932 48.45161 290 20520 0 1341.0089 -91273.868 0 -91273.868 224006.39 2412.8468 914.42388 695.75603 1138.4809 24.347107 48.422758 291 20520 0 1340.9924 -91273.868 0 -91273.868 224006.39 2412.8442 914.40059 695.73227 1138.4972 24.270155 48.387588 292 20520 0 1340.9834 -91273.868 0 -91273.868 224006.39 2412.8389 914.39207 695.71909 1138.5054 24.242716 48.379268 293 20520 0 1340.9758 -91273.868 0 -91273.868 224006.39 2412.836 914.38527 695.70615 1138.5116 24.224755 48.376308 294 20520 0 1340.9687 -91273.868 0 -91273.868 224006.39 2412.8318 914.37608 695.69815 1138.5132 24.19773 48.369417 295 20520 0 1340.9633 -91273.868 0 -91273.868 224006.39 2412.8307 914.36666 695.69264 1138.5105 24.17511 48.360767 296 20520 0 1340.9563 -91273.868 0 -91273.868 224006.39 2412.8335 914.35568 695.6796 1138.5089 24.148726 48.347523 297 20520 0 1340.9541 -91273.868 0 -91273.868 224006.39 2412.8329 914.35058 695.67897 1138.5024 24.126414 48.333313 298 20520 0 1340.9477 -91273.868 0 -91273.868 224006.39 2412.8268 914.34325 695.67309 1138.4908 24.079714 48.30454 299 20520 0 1340.936 -91273.868 0 -91273.868 224006.39 2412.8194 914.33599 695.65266 1138.4886 24.025236 48.273981 300 20520 0 1340.9277 -91273.868 0 -91273.868 224006.39 2412.8103 914.33036 695.64251 1138.4849 23.985839 48.256133 301 20520 0 1340.9188 -91273.868 0 -91273.868 224006.39 2412.8048 914.32114 695.63057 1138.4818 23.946529 48.241952 302 20520 0 1340.8955 -91273.868 0 -91273.868 224006.39 2412.8013 914.29129 695.59389 1138.4819 23.859418 48.211846 303 20520 0 1340.8835 -91273.868 0 -91273.868 224006.39 2412.7998 914.27216 695.57863 1138.4777 23.802687 48.189503 304 20520 0 1340.8827 -91273.868 0 -91273.868 224006.39 2412.8 914.266 695.58204 1138.4708 23.784654 48.177223 305 20520 0 1340.8805 -91273.868 0 -91273.868 224006.39 2412.8005 914.26409 695.57704 1138.4733 23.78163 48.173665 306 20520 0 1340.8797 -91273.868 0 -91273.868 224006.39 2412.7997 914.26399 695.57548 1138.4757 23.77638 48.169344 307 20520 0 1340.879 -91273.868 0 -91273.868 224006.39 2412.7975 914.26418 695.57534 1138.4786 23.771392 48.164984 308 20520 0 1340.8771 -91273.868 0 -91273.868 224006.39 2412.7954 914.26322 695.57275 1138.4832 23.761152 48.159402 309 20520 0 1340.8717 -91273.868 0 -91273.868 224006.39 2412.7956 914.25752 695.56189 1138.4937 23.745855 48.155238 310 20520 0 1340.8654 -91273.868 0 -91273.868 224006.39 2412.7959 914.24574 695.55442 1138.5062 23.707575 48.144418 311 20520 0 1340.8618 -91273.868 0 -91273.868 224006.39 2412.7966 914.23955 695.54921 1138.5129 23.69055 48.13982 312 20520 0 1340.86 -91273.868 0 -91273.868 224006.39 2412.7976 914.23791 695.54433 1138.5153 23.691511 48.139972 313 20520 0 1340.858 -91273.868 0 -91273.868 224006.39 2412.7985 914.23551 695.54001 1138.5156 23.687299 48.136106 314 20520 0 1340.8587 -91273.868 0 -91273.868 224006.39 2412.7974 914.23543 695.54315 1138.5125 23.684684 48.134028 315 20520 0 1340.8587 -91273.868 0 -91273.868 224006.39 2412.7967 914.23551 695.54404 1138.5116 23.684077 48.133913 316 20520 0 1340.8571 -91273.868 0 -91273.868 224006.39 2412.7953 914.23455 695.54145 1138.5115 23.676855 48.131089 317 20520 0 1340.855 -91273.868 0 -91273.868 224006.39 2412.7934 914.23296 695.53857 1138.5102 23.667684 48.127554 318 20520 0 1340.8507 -91273.868 0 -91273.868 224006.39 2412.7915 914.22769 695.53295 1138.5055 23.641567 48.115006 319 20520 0 1340.8383 -91273.868 0 -91273.868 224006.39 2412.7888 914.21226 695.51379 1138.4961 23.578886 48.083841 320 20520 0 1340.8243 -91273.868 0 -91273.868 224006.39 2412.7834 914.19343 695.49602 1138.4822 23.495596 48.041995 321 20520 0 1340.8134 -91273.868 0 -91273.868 224006.39 2412.7764 914.17986 695.48389 1138.4725 23.432451 48.011817 322 20520 0 1340.7827 -91273.868 0 -91273.868 224006.39 2412.7622 914.14756 695.43842 1138.4673 23.294806 47.94997 323 20520 0 1340.7585 -91273.868 0 -91273.868 224006.39 2412.7496 914.121 695.40486 1138.4644 23.173289 47.895173 324 20520 0 1340.6932 -91273.868 0 -91273.868 224006.39 2412.7242 914.0423 695.31324 1138.4612 22.837841 47.743604 325 20520 0 1340.6497 -91273.868 0 -91273.868 224006.39 2412.71 913.98845 695.25053 1138.461 22.615623 47.643482 326 20520 0 1340.6479 -91273.868 0 -91273.868 224006.39 2412.7122 913.98294 695.2484 1138.4626 22.611288 47.642443 327 20520 0 1340.647 -91273.868 0 -91273.868 224006.39 2412.7147 913.97914 695.24721 1138.4657 22.60964 47.642186 328 20520 0 1340.6474 -91273.868 0 -91273.868 224006.39 2412.7159 913.97814 695.24809 1138.4714 22.606794 47.641702 329 20520 0 1340.6442 -91273.868 0 -91273.868 224006.39 2412.72 913.97053 695.24218 1138.4896 22.598456 47.643837 330 20520 0 1340.6383 -91273.868 0 -91273.868 224006.39 2412.7253 913.95913 695.23056 1138.5223 22.581774 47.64565 331 20520 0 1340.6369 -91273.868 0 -91273.868 224006.39 2412.7245 913.95739 695.22894 1138.5276 22.578559 47.645328 332 20520 0 1340.6366 -91273.868 0 -91273.868 224006.39 2412.7235 913.9574 695.2289 1138.5273 22.577829 47.645038 333 20520 0 1340.6364 -91273.868 0 -91273.868 224006.39 2412.7231 913.95737 695.22862 1138.5278 22.576329 47.644132 334 20520 0 1340.6363 -91273.868 0 -91273.868 224006.39 2412.7227 913.95751 695.22856 1138.5284 22.574932 47.643448 335 20520 0 1340.6358 -91273.868 0 -91273.868 224006.39 2412.7227 913.95723 695.22765 1138.5308 22.571246 47.642017 336 20520 0 1340.6352 -91273.868 0 -91273.868 224006.39 2412.7225 913.95692 695.22622 1138.5342 22.566106 47.639994 337 20520 0 1340.6329 -91273.868 0 -91273.868 224006.39 2412.7214 913.95468 695.22261 1138.5408 22.55409 47.636171 338 20520 0 1340.6317 -91273.868 0 -91273.868 224006.39 2412.7211 913.95328 695.22056 1138.5438 22.548262 47.634521 339 20520 0 1340.6316 -91273.868 0 -91273.868 224006.39 2412.7222 913.95234 695.22013 1138.5442 22.546812 47.634166 340 20520 0 1340.6315 -91273.868 0 -91273.868 224006.39 2412.7225 913.95188 695.22009 1138.5443 22.546004 47.633965 341 20520 0 1340.631 -91273.868 0 -91273.868 224006.39 2412.7225 913.95084 695.21967 1138.5438 22.543879 47.633406 342 20520 0 1340.6304 -91273.868 0 -91273.868 224006.39 2412.7229 913.94945 695.21883 1138.5434 22.540563 47.632388 343 20520 0 1340.6302 -91273.868 0 -91273.868 224006.39 2412.7235 913.94869 695.21845 1138.5434 22.537431 47.631015 344 20520 0 1340.6301 -91273.868 0 -91273.868 224006.39 2412.7232 913.94882 695.21825 1138.5434 22.535636 47.630013 345 20520 0 1340.6295 -91273.868 0 -91273.868 224006.39 2412.7222 913.94887 695.21742 1138.5431 22.527896 47.625854 346 20520 0 1340.627 -91273.868 0 -91273.868 224006.39 2412.7191 913.94844 695.21336 1138.5423 22.502187 47.612714 347 20520 0 1340.6237 -91273.868 0 -91273.868 224006.39 2412.7164 913.9464 695.20829 1138.5412 22.468131 47.595976 348 20520 0 1340.6178 -91273.868 0 -91273.868 224006.39 2412.714 913.93908 695.20039 1138.5395 22.416187 47.573176 349 20520 0 1340.5983 -91273.868 0 -91273.868 224006.39 2412.7112 913.91193 695.17177 1138.5364 22.266676 47.511036 350 20520 0 1340.5888 -91273.868 0 -91273.868 224006.39 2412.7105 913.89791 695.15802 1138.5353 22.193917 47.481065 351 20520 0 1340.5888 -91273.868 0 -91273.868 224006.39 2412.7097 913.89815 695.15848 1138.5358 22.194019 47.481135 352 20520 0 1340.5884 -91273.868 0 -91273.868 224006.39 2412.7092 913.89791 695.15815 1138.5368 22.194127 47.481321 353 20520 0 1340.5883 -91273.868 0 -91273.868 224006.39 2412.7086 913.89801 695.15812 1138.5384 22.194018 47.481383 354 20520 0 1340.5881 -91273.868 0 -91273.868 224006.39 2412.7087 913.89763 695.15791 1138.5403 22.193522 47.481364 355 20520 0 1340.588 -91273.868 0 -91273.868 224006.39 2412.7093 913.89709 695.15753 1138.5407 22.192916 47.481293 356 20520 0 1340.5878 -91273.868 0 -91273.868 224006.39 2412.7104 913.8962 695.15683 1138.542 22.191179 47.4811 357 20520 0 1340.5878 -91273.868 0 -91273.868 224006.39 2412.7106 913.89593 695.15682 1138.5427 22.190216 47.480967 358 20520 0 1340.5876 -91273.868 0 -91273.868 224006.39 2412.7107 913.89544 695.15658 1138.5437 22.188969 47.480811 359 20520 0 1340.5869 -91273.868 0 -91273.868 224006.39 2412.7107 913.8945 695.15546 1138.546 22.186151 47.480531 360 20520 0 1340.5867 -91273.868 0 -91273.868 224006.39 2412.7107 913.89431 695.15513 1138.5467 22.185347 47.480383 361 20520 0 1340.5866 -91273.868 0 -91273.868 224006.39 2412.711 913.89412 695.15483 1138.5474 22.184362 47.48002 362 20520 0 1340.5864 -91273.868 0 -91273.868 224006.39 2412.7108 913.89398 695.15429 1138.5486 22.182709 47.479469 363 20520 0 1340.5853 -91273.868 0 -91273.868 224006.39 2412.7101 913.89303 695.15269 1138.5517 22.177 47.477819 364 20520 0 1340.585 -91273.868 0 -91273.868 224006.39 2412.7102 913.89261 695.15214 1138.5526 22.175174 47.477293 365 20520 0 1340.5848 -91273.868 0 -91273.868 224006.39 2412.7103 913.89224 695.15183 1138.553 22.17369 47.476922 366 20520 0 1340.5848 -91273.868 0 -91273.868 224006.39 2412.7103 913.89224 695.15183 1138.553 22.17369 47.476922 Loop time of 341.366 on 2 procs for 366 steps with 20520 atoms 86.1% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -91271.3123757744 -91273.8683135721 -91273.8683135721 Force two-norm initial, final = 3.6077453 0.00033387483 Force max component initial, final = 0.33551808 2.2148288e-05 Final line search alpha, max atom move = 0.0625 1.384268e-06 Iterations, force evaluations = 366 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.86 | 304.73 | 314.6 | 56.5 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 25.797 | 35.682 | 45.568 | 165.5 | 10.45 Output | 0.079965 | 0.13102 | 0.18208 | 14.1 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8234 | | | 0.24 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 12528.5 ave 12531 max 12526 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: 891760 ave 891780 max 891740 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1783520 Ave neighs/atom = 86.916179 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 25 36 8 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 : 366 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) = 12.27 | 12.27 | 12.27 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 366 20520 0 1340.5848 -91273.868 0 -91273.868 224006.39 2412.7103 913.89224 695.15183 1138.553 22.17369 47.476922 367 20520 0 829.24785 -91273.907 0 -91273.907 224043.74 1835.7159 432.27447 219.75318 1132.7854 7.0931875 29.798091 368 20520 0 413.76692 -91273.934 0 -91273.934 224074.1 1339.9355 52.874614 -151.50935 1125.0818 0.028836666 16.109472 369 20520 0 129.71256 -91273.957 0 -91273.957 224094.85 955.55332 -186.51004 -379.9056 1114.0781 -0.99240291 6.5509253 370 20520 0 4.5209871 -91273.979 0 -91273.979 224103.96 706.09059 -257.06687 -435.46076 1097.4738 0.26638156 1.0596928 371 20520 0 -1.6851164 -91274.003 0 -91274.003 224104.36 564.22386 -204.75586 -364.52336 1073.5579 0.3178409 -0.82000308 372 20520 0 0.068110562 -91274.021 0 -91274.021 224104.18 455.72459 -156.71494 -298.80532 1046.373 0.45191547 -0.67733292 373 20520 0 -0.32238441 -91274.037 0 -91274.037 224104.17 365.82053 -120.5687 -246.21898 1016.493 0.18088078 -0.554782 374 20520 0 -0.14159134 -91274.05 0 -91274.05 224104.12 293.48824 -91.655692 -202.25733 984.39238 0.34002456 -0.30338103 375 20520 0 -0.17774112 -91274.061 0 -91274.061 224104.09 234.91645 -69.215022 -166.23465 950.45293 0.037085926 -0.26149733 376 20520 0 -0.15006676 -91274.072 0 -91274.072 224104.05 187.88647 -51.72092 -136.61575 914.98966 0.31148843 -0.039346299 377 20520 0 -0.15722253 -91274.081 0 -91274.081 224104.02 150.25152 -38.264752 -112.45843 878.26726 -0.13381547 -0.10972824 378 20520 0 -0.15043727 -91274.09 0 -91274.09 224103.99 120.3275 -27.979194 -92.799613 840.5038 0.42608623 0.1680104 379 20520 0 -0.15084362 -91274.099 0 -91274.099 224103.96 96.683527 -20.218762 -76.917295 801.88808 -0.48286584 -0.11434307 380 20520 0 -0.14458531 -91274.106 0 -91274.106 224103.94 78.095602 -14.426819 -64.102539 762.57107 0.9599899 0.45574345 381 20520 0 -0.14039273 -91274.113 0 -91274.113 224103.91 63.61335 -10.171006 -53.863522 722.69317 -1.6388823 -0.47757044 382 20520 0 -0.13103327 -91274.12 0 -91274.12 224103.88 52.291198 -7.0873225 -45.596976 682.34935 3.3338554 1.3739615 383 20520 0 -0.12460925 -91274.127 0 -91274.127 224103.86 43.650031 -4.8970295 -39.12683 641.66328 -7.1190213 -2.4772466 384 20520 0 -0.1096922 -91274.132 0 -91274.132 224103.83 36.634775 -3.3598974 -33.603954 600.64673 16.815743 6.3654015 385 20520 0 -0.10445357 -91274.138 0 -91274.138 224103.81 31.920111 -2.3112451 -29.922226 559.52259 -43.391112 -15.880885 386 20520 0 -0.072175398 -91274.143 0 -91274.143 224103.78 26.36313 -1.4911746 -25.088482 518.04631 69.654859 25.893127 387 20520 0 -0.10053474 -91274.148 0 -91274.148 224103.76 22.99148 -0.90878566 -22.384299 476.6808 8.2337645 3.1802535 388 20520 0 -0.037232471 -91274.152 0 -91274.152 224103.74 20.958618 -0.67279102 -20.397524 435.07572 -28.885233 -10.547274 389 20520 0 -0.075291365 -91274.155 0 -91274.155 224103.72 17.478759 -0.55330962 -17.151323 393.25862 87.396202 32.445961 390 20520 0 -0.13110858 -91274.159 0 -91274.159 224103.71 15.601929 -0.49635201 -15.498903 351.57155 47.219098 17.565027 391 20520 0 -0.064187686 -91274.16 0 -91274.16 224103.7 15.906204 -0.42389943 -15.674868 341.21045 -24.912967 -9.1228168 392 20520 0 0.071649052 -91274.163 0 -91274.163 224103.67 13.786255 -0.23292985 -13.338378 299.38515 8.91836 3.4139379 393 20520 0 -0.40924075 -91274.166 0 -91274.166 224103.69 11.966395 -0.64457706 -12.54954 257.67113 -52.195946 -19.296738 394 20520 0 -0.031322291 -91274.168 0 -91274.168 224103.64 9.3375176 -0.19743153 -9.234053 215.73534 55.772448 20.698275 395 20520 0 0.29330977 -91274.17 0 -91274.17 224103.6 7.7296849 0.19808293 -7.0478385 173.91216 54.661792 20.309072 396 20520 0 -0.0035237626 -91274.17 0 -91274.17 224103.62 7.9847764 -0.11024622 -7.8851015 169.20446 -22.517388 -8.2940859 397 20520 0 -0.88334066 -91274.171 0 -91274.171 224103.67 5.5030101 -0.98213697 -7.1708951 127.40657 -54.335606 -20.097066 398 20520 0 -0.47451967 -91274.172 0 -91274.172 224103.64 4.9348738 -0.57663092 -5.7818019 116.87604 -3.2862552 -1.176576 399 20520 0 4.9720691 -91274.173 0 -91274.173 224103.22 7.825733 4.968039 2.1224352 74.964428 56.991699 21.116894 400 20520 0 5.540384 -91274.173 0 -91274.173 224103.17 6.6923053 5.6165156 4.312331 33.110928 31.992525 11.811809 401 20520 0 1.2675704 -91274.173 0 -91274.173 224103.48 2.7743357 1.3253191 -0.29694354 32.367205 -6.5499266 -2.4547243 402 20520 0 -9.7680775 -91274.173 0 -91274.173 224104.29 -8.388543 -9.7866203 -11.129069 27.131586 -13.982619 -5.0710164 403 20520 0 -5.394951 -91274.174 0 -91274.174 224103.97 -4.2793569 -5.436815 -6.468681 24.498098 2.1036905 0.89092748 404 20520 0 22.070473 -91274.174 0 -91274.174 224101.95 22.981067 22.048615 21.181736 19.286214 -1.488823 -0.75400436 405 20520 0 27.668592 -91274.174 0 -91274.174 224101.54 28.110022 27.668319 27.227436 8.8216662 -3.2672622 -1.7275948 406 20520 0 -6.2218015 -91274.174 0 -91274.174 224104.02 -5.9648456 -6.2337087 -6.4668501 6.1730403 2.9143044 0.93023039 407 20520 0 -9.1143793 -91274.174 0 -91274.174 224104.23 -8.8715743 -9.1258285 -9.3457351 5.5172841 1.249348 0.46243971 408 20520 0 -2.2435999 -91274.174 0 -91274.174 224103.73 -1.993208 -2.2504797 -2.487112 5.3153374 -0.48273906 -0.15300728 409 20520 0 0.013193661 -91274.174 0 -91274.174 224103.57 0.24828668 0.0081876929 -0.21689339 5.1523878 0.27470169 0.112909 410 20520 0 2.1132049 -91274.174 0 -91274.174 224103.41 2.3094336 2.1136705 1.9165106 3.847935 -2.1313752 -0.84459484 411 20520 0 2.9096493 -91274.174 0 -91274.174 224103.35 2.9766824 2.9184867 2.8337788 1.2305847 -1.6812703 -0.74360197 412 20520 0 1.5780808 -91274.174 0 -91274.174 224103.45 1.6328399 1.5855711 1.5158313 1.2108867 -0.46997239 -0.25604759 413 20520 0 0.28624443 -91274.174 0 -91274.174 224103.54 0.33438131 0.29199553 0.23235644 1.1786916 0.1407792 0.017498938 414 20520 0 -0.51861962 -91274.174 0 -91274.174 224103.6 -0.46865414 -0.51580759 -0.57139711 1.096224 -0.23160887 -0.060167672 415 20520 0 -1.7062254 -91274.174 0 -91274.174 224103.69 -1.6751361 -1.7216286 -1.7219115 0.43848952 -0.042475876 0.2307382 416 20520 0 -0.017988699 -91274.174 0 -91274.174 224103.57 5.9881321e-05 -0.037426674 -0.016599304 0.11309788 0.092183178 0.15326348 417 20520 0 0.026840864 -91274.174 0 -91274.174 224103.56 0.042634382 0.013852364 0.024035846 0.10640051 -0.20568225 -0.11851221 418 20520 0 0.026840864 -91274.174 0 -91274.174 224103.56 0.042634382 0.013852364 0.024035846 0.10640051 -0.20568225 -0.11851221 Loop time of 36.9793 on 2 procs for 52 steps with 20520 atoms 89.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -91273.8683135721 -91274.1735998231 -91274.1735998231 Force two-norm initial, final = 389.32685 0.16591425 Force max component initial, final = 337.33021 0.13397561 Final line search alpha, max atom move = 5.2775711e-07 7.0706582e-08 Iterations, force evaluations = 52 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.55 | 33.485 | 35.42 | 33.4 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4068 | 3.3435 | 5.2802 | 105.9 | 9.04 Output | 0.0059519 | 0.0064552 | 0.0069584 | 0.6 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1443 | | | 0.39 Nlocal: 10260 ave 10270 max 10250 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 12525 ave 12543 max 12507 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: 890930 ave 891740 max 890120 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1781860 Ave neighs/atom = 86.835283 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:06:19