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 (105.6333 156.16492 33.260116) with tilt (0 -0.4372114 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms reading velocities ... 36432 velocities read_data CPU = 0.677 seconds Changing box ... triclinic box = (0 0 0) to (105.6333 156.16492 33.260116) with tilt (0 -0.4372114 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 = 26 39 9 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) = 22.83 | 22.83 | 22.83 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 0 36432 0 1647.0574 -210154.74 0 -210154.74 548666.07 1999.6084 1320.8058 1620.758 419.98893 47.349889 67.993749 1 36432 0 1633.4702 -210155.29 0 -210155.29 548666.07 1988.3886 1310.4457 1601.5763 418.07414 47.829289 68.846296 2 36432 0 1625.1919 -210155.73 0 -210155.73 548666.07 1975.4883 1302.3227 1597.7646 410.29242 48.101314 69.498277 3 36432 0 1611.4195 -210156.01 0 -210156.01 548666.07 1962.6944 1291.7188 1579.8452 405.8424 48.251655 70.362202 4 36432 0 1601.4379 -210156.19 0 -210156.19 548666.07 1951.8139 1281.0288 1571.4711 404.19541 47.400913 69.831242 5 36432 0 1600.5684 -210156.32 0 -210156.32 548666.07 1950.0276 1277.9552 1573.7225 405.53352 46.614536 68.949652 6 36432 0 1598.3721 -210156.47 0 -210156.47 548666.07 1950.9859 1274.586 1569.5443 410.19891 45.529067 67.924304 7 36432 0 1601.2036 -210156.65 0 -210156.65 548666.07 1955.6548 1274.3016 1573.6544 414.74173 43.277973 65.537638 8 36432 0 1603.831 -210156.88 0 -210156.88 548666.07 1958.8177 1276.1171 1576.5582 415.17926 42.112596 64.70138 9 36432 0 1600.7355 -210157.14 0 -210157.14 548666.07 1960.8867 1274.9764 1566.3434 418.32234 41.489716 64.697324 10 36432 0 1595.6418 -210157.42 0 -210157.42 548666.07 1964.1667 1268.032 1554.7267 429.91326 40.83898 64.671686 11 36432 0 1595.7111 -210157.64 0 -210157.64 548666.07 1975.8643 1265.594 1545.675 446.93321 41.567985 65.892428 12 36432 0 1597.0504 -210157.89 0 -210157.89 548666.07 1984.5516 1264.715 1541.8847 458.36969 42.915992 67.450285 13 36432 0 1603.2203 -210158.09 0 -210158.09 548666.07 1994.8086 1267.0144 1547.838 467.2599 44.038938 68.86753 14 36432 0 1604.2289 -210158.21 0 -210158.21 548666.07 1999.187 1266.3763 1547.1233 473.38662 44.591833 69.574139 15 36432 0 1602.0335 -210158.3 0 -210158.3 548666.07 1998.6851 1264.2459 1543.1694 475.53897 44.803432 69.869167 16 36432 0 1602.0065 -210158.35 0 -210158.35 548666.07 1998.9146 1263.8202 1543.2847 476.06763 44.85793 69.97319 17 36432 0 1600.6825 -210158.4 0 -210158.4 548666.07 1999.7354 1262.534 1539.7781 478.23413 45.111161 70.280811 18 36432 0 1599.4981 -210158.47 0 -210158.47 548666.07 2001.5112 1259.9302 1537.0528 482.07089 45.755343 70.980249 19 36432 0 1597.2791 -210158.58 0 -210158.58 548666.07 2013.3675 1252.13 1526.3398 501.29026 48.318488 73.708511 20 36432 0 1598.9033 -210158.64 0 -210158.64 548666.07 2023.0216 1249.1953 1524.4931 513.63994 49.629191 75.099272 21 36432 0 1598.4886 -210158.78 0 -210158.78 548666.07 2020.595 1247.6281 1527.2426 514.19251 49.581667 75.161596 22 36432 0 1597.1073 -210158.86 0 -210158.86 548666.07 2019.989 1246.0074 1525.3254 516.23689 49.907115 75.562526 23 36432 0 1597.8513 -210158.9 0 -210158.9 548666.07 2021.5914 1245.7116 1526.2508 518.57438 50.654946 76.418743 24 36432 0 1598.5126 -210158.92 0 -210158.92 548666.07 2023.1284 1245.7174 1526.6921 520.23035 51.06508 76.999883 25 36432 0 1597.8601 -210158.95 0 -210158.95 548666.07 2024.0321 1245.0238 1524.5245 521.9054 51.063891 76.990053 26 36432 0 1597.9156 -210158.98 0 -210158.98 548666.07 2024.9804 1244.7183 1524.0481 522.94995 51.059409 76.958123 27 36432 0 1598.4819 -210159 0 -210159 548666.07 2026.8864 1244.8833 1523.6759 524.57799 51.04028 76.879225 28 36432 0 1600.6531 -210159.04 0 -210159.04 548666.07 2032.5312 1244.6975 1524.7308 529.8765 51.207055 76.930615 29 36432 0 1604.3003 -210159.09 0 -210159.09 548666.07 2044.0537 1243.7925 1525.0546 541.71966 52.090152 77.561395 30 36432 0 1604.5899 -210159.17 0 -210159.17 548666.07 2049.6692 1241.8577 1522.2428 549.27973 52.525861 77.926763 31 36432 0 1605.5227 -210159.26 0 -210159.26 548666.07 2059.3358 1238.7217 1518.5106 562.83844 53.779955 79.23536 32 36432 0 1607.2251 -210159.37 0 -210159.37 548666.07 2065.3922 1237.6601 1518.6229 570.24231 54.55855 79.891079 33 36432 0 1607.369 -210159.39 0 -210159.39 548666.07 2065.8632 1237.6118 1518.6318 570.78913 54.614272 79.933376 34 36432 0 1607.5972 -210159.41 0 -210159.41 548666.07 2066.057 1237.5493 1519.1852 570.74344 54.833405 80.17616 35 36432 0 1607.0279 -210159.43 0 -210159.43 548666.07 2066.1113 1236.4867 1518.4856 571.41815 55.17536 80.569554 36 36432 0 1606.4574 -210159.44 0 -210159.44 548666.07 2066.2362 1235.2336 1517.9024 572.31052 55.516967 80.94778 37 36432 0 1606.3379 -210159.45 0 -210159.45 548666.07 2066.4006 1234.8498 1517.7633 572.74373 55.539529 81.012506 38 36432 0 1606.1409 -210159.46 0 -210159.46 548666.07 2066.8492 1234.3249 1517.2484 573.5104 55.448594 80.966465 39 36432 0 1605.9622 -210159.48 0 -210159.48 548666.07 2067.8892 1233.5283 1516.4691 574.80314 55.37501 80.983521 40 36432 0 1606.0842 -210159.49 0 -210159.49 548666.07 2070.7754 1231.885 1515.5922 577.87234 55.243947 81.081572 41 36432 0 1606.2987 -210159.52 0 -210159.52 548666.07 2074.1127 1229.7282 1515.0552 581.85719 55.283941 81.264322 42 36432 0 1605.8748 -210159.58 0 -210159.58 548666.07 2082.1627 1223.5662 1511.8954 592.85999 55.281447 81.890647 43 36432 0 1605.5419 -210159.63 0 -210159.63 548666.07 2084.6475 1221.3098 1510.6685 596.77054 55.427321 82.237374 44 36432 0 1605.8259 -210159.69 0 -210159.69 548666.07 2088.9811 1218.6873 1509.8093 602.65473 55.904135 82.72064 45 36432 0 1606.1276 -210159.73 0 -210159.73 548666.07 2091.8059 1217.5152 1509.0618 606.13682 56.247547 83.094278 46 36432 0 1606.3062 -210159.74 0 -210159.74 548666.07 2092.6818 1217.2014 1509.0354 607.01098 56.362438 83.193563 47 36432 0 1606.6791 -210159.76 0 -210159.76 548666.07 2093.8189 1217.0495 1509.169 607.8629 56.450227 83.174439 48 36432 0 1607.1151 -210159.77 0 -210159.77 548666.07 2094.9949 1217.0758 1509.2745 608.92598 56.517367 83.077571 49 36432 0 1608.4706 -210159.79 0 -210159.79 548666.07 2098.1971 1217.1994 1510.0153 611.46372 56.754208 82.91475 50 36432 0 1609.199 -210159.8 0 -210159.8 548666.07 2100.1408 1217.2303 1510.2258 612.85849 56.952143 82.8176 51 36432 0 1609.4423 -210159.81 0 -210159.81 548666.07 2101.5305 1217.2795 1509.5169 613.60292 57.118005 82.803801 52 36432 0 1610.0283 -210159.82 0 -210159.82 548666.07 2102.9178 1217.5569 1509.6102 614.27932 57.269685 82.836893 53 36432 0 1610.2141 -210159.83 0 -210159.83 548666.07 2103.0727 1217.4567 1510.113 614.54829 57.279377 82.870588 54 36432 0 1610.0076 -210159.84 0 -210159.84 548666.07 2102.9874 1217.1177 1509.9177 614.7647 57.287053 82.902538 55 36432 0 1609.7029 -210159.84 0 -210159.84 548666.07 2102.9315 1216.6454 1509.532 614.91063 57.302439 82.946669 56 36432 0 1609.5142 -210159.85 0 -210159.85 548666.07 2103.084 1215.9554 1509.5032 615.23785 57.427024 83.196803 57 36432 0 1609.3975 -210159.85 0 -210159.85 548666.07 2103.9491 1214.9894 1509.254 616.17003 57.588231 83.569189 58 36432 0 1609.1682 -210159.87 0 -210159.87 548666.07 2104.2274 1214.5224 1508.7549 616.63969 57.593264 83.639519 59 36432 0 1609.01 -210159.87 0 -210159.87 548666.07 2104.2942 1214.3145 1508.4212 616.83627 57.606492 83.62543 60 36432 0 1609.1127 -210159.87 0 -210159.87 548666.07 2104.636 1214.2905 1508.4115 617.13891 57.60502 83.65983 61 36432 0 1609.2156 -210159.88 0 -210159.88 548666.07 2105.1267 1214.2142 1508.3058 617.57734 57.66332 83.686492 62 36432 0 1609.0155 -210159.88 0 -210159.88 548666.07 2105.211 1213.8073 1508.0283 617.88446 57.698507 83.670285 63 36432 0 1608.941 -210159.89 0 -210159.89 548666.07 2105.3959 1213.4843 1507.9428 618.24251 57.722509 83.687155 64 36432 0 1609.1007 -210159.89 0 -210159.89 548666.07 2105.6038 1213.5323 1508.1659 618.40346 57.7521 83.720455 65 36432 0 1609.1751 -210159.89 0 -210159.89 548666.07 2105.964 1213.4581 1508.1033 618.7427 57.793659 83.696303 66 36432 0 1609.1359 -210159.9 0 -210159.9 548666.07 2106.9791 1212.979 1507.4495 619.74882 57.952208 83.758647 67 36432 0 1610.42 -210159.93 0 -210159.93 548666.07 2113.169 1211.377 1506.7139 624.97817 58.736822 84.090775 68 36432 0 1612.9676 -210159.97 0 -210159.97 548666.07 2124.0873 1208.7656 1506.05 634.50245 60.23085 84.821007 69 36432 0 1615.2364 -210160.02 0 -210160.02 548666.07 2135.2974 1205.0242 1505.3876 645.32923 61.947185 85.614438 70 36432 0 1615.1612 -210160.05 0 -210160.05 548666.07 2137.4707 1203.153 1504.8599 648.05764 62.329473 85.764199 71 36432 0 1613.6512 -210160.08 0 -210160.08 548666.07 2137.93 1200.4414 1502.5822 650.15902 62.389646 85.901441 72 36432 0 1613.1029 -210160.11 0 -210160.11 548666.07 2139.6066 1198.0336 1501.6684 652.27009 62.570717 86.202197 73 36432 0 1613.4508 -210160.13 0 -210160.13 548666.07 2142.0878 1196.9808 1501.2839 654.09896 62.640121 86.420997 74 36432 0 1613.3382 -210160.15 0 -210160.15 548666.07 2142.1657 1197.102 1500.7469 654.04408 62.565229 86.427989 75 36432 0 1613.6307 -210160.16 0 -210160.16 548666.07 2142.352 1197.4126 1501.1276 653.77634 62.492409 86.41171 76 36432 0 1613.6594 -210160.16 0 -210160.16 548666.07 2142.4336 1197.4976 1501.0471 653.75314 62.42928 86.399022 77 36432 0 1613.6064 -210160.16 0 -210160.16 548666.07 2142.3651 1197.4201 1501.0339 653.61073 62.336043 86.372454 78 36432 0 1613.5133 -210160.17 0 -210160.17 548666.07 2142.3482 1197.3309 1500.8606 653.54295 62.225366 86.366538 79 36432 0 1613.4917 -210160.17 0 -210160.17 548666.07 2142.3195 1197.2507 1500.905 653.4551 62.144282 86.372093 80 36432 0 1613.3235 -210160.17 0 -210160.17 548666.07 2142.1917 1197.0096 1500.7692 653.2944 62.032012 86.370129 81 36432 0 1613.054 -210160.17 0 -210160.17 548666.07 2142.0544 1196.6325 1500.475 653.11265 61.868209 86.377175 82 36432 0 1613.0322 -210160.17 0 -210160.17 548666.07 2142.0685 1196.5944 1500.4336 653.114 61.823047 86.386934 83 36432 0 1613.0995 -210160.17 0 -210160.17 548666.07 2142.1346 1196.6735 1500.4904 653.08805 61.797869 86.379732 84 36432 0 1613.0979 -210160.17 0 -210160.17 548666.07 2142.1491 1196.6755 1500.469 653.09022 61.790645 86.378316 85 36432 0 1613.0877 -210160.17 0 -210160.17 548666.07 2142.155 1196.6648 1500.4432 653.09424 61.790197 86.377931 86 36432 0 1613.0859 -210160.17 0 -210160.17 548666.07 2142.155 1196.663 1500.4398 653.09398 61.78958 86.377757 87 36432 0 1613.0797 -210160.17 0 -210160.17 548666.07 2142.1543 1196.6565 1500.4282 653.09398 61.785746 86.374821 88 36432 0 1613.0658 -210160.17 0 -210160.17 548666.07 2142.1618 1196.6402 1500.3955 653.08967 61.773401 86.377384 89 36432 0 1613.0678 -210160.17 0 -210160.17 548666.07 2142.1993 1196.5898 1500.4144 652.98473 61.681416 86.388597 90 36432 0 1612.8804 -210160.17 0 -210160.17 548666.07 2142.336 1196.2303 1500.0747 652.72719 61.348316 86.374495 91 36432 0 1612.6161 -210160.18 0 -210160.18 548666.07 2142.2753 1195.9288 1499.6444 652.69689 61.206642 86.356676 92 36432 0 1612.4687 -210160.18 0 -210160.18 548666.07 2142.1356 1195.7452 1499.5254 652.60024 61.094978 86.307137 93 36432 0 1612.3401 -210160.18 0 -210160.18 548666.07 2142.0856 1195.61 1499.3248 652.54793 60.98045 86.270971 94 36432 0 1612.329 -210160.18 0 -210160.18 548666.07 2142.1049 1195.6069 1499.2753 652.48706 60.93478 86.256695 95 36432 0 1612.3581 -210160.18 0 -210160.18 548666.07 2142.1165 1195.6214 1499.3365 652.42406 60.922491 86.243085 96 36432 0 1612.2974 -210160.18 0 -210160.18 548666.07 2142.1145 1195.6008 1499.177 652.38372 60.875034 86.219152 97 36432 0 1612.2666 -210160.18 0 -210160.18 548666.07 2142.103 1195.6136 1499.0834 652.20284 60.794006 86.16697 98 36432 0 1612.2983 -210160.18 0 -210160.18 548666.07 2142.0753 1195.6332 1499.1865 652.09555 60.776642 86.141997 99 36432 0 1612.2674 -210160.18 0 -210160.18 548666.07 2142.0121 1195.616 1499.1741 652.12667 60.785742 86.157798 100 36432 0 1612.2535 -210160.18 0 -210160.18 548666.07 2142.0058 1195.6006 1499.1541 652.11604 60.784476 86.160424 101 36432 0 1612.2006 -210160.18 0 -210160.18 548666.07 2141.9807 1195.5306 1499.0906 652.01694 60.7766 86.172936 102 36432 0 1612.1977 -210160.18 0 -210160.18 548666.07 2141.9789 1195.52 1499.0941 651.98266 60.772058 86.182991 103 36432 0 1612.1977 -210160.18 0 -210160.18 548666.07 2141.9788 1195.5201 1499.0942 651.9827 60.772052 86.182987 104 36432 0 1612.1977 -210160.18 0 -210160.18 548666.07 2141.9788 1195.5201 1499.0942 651.9827 60.772052 86.182987 105 36432 0 1612.1977 -210160.18 0 -210160.18 548666.07 2141.9788 1195.5201 1499.0942 651.9827 60.772051 86.182986 106 36432 0 1612.1977 -210160.18 0 -210160.18 548666.07 2141.9788 1195.5201 1499.0942 651.9827 60.772051 86.182986 Loop time of 16.4609 on 2 procs for 106 steps with 36432 atoms 99.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -210154.743562763 -210160.184439249 -210160.184439249 Force two-norm initial, final = 3.1537532 0.064108141 Force max component initial, final = 0.29284385 0.0012003307 Final line search alpha, max atom move = 1.9073486e-06 2.289449e-09 Iterations, force evaluations = 106 423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.735 | 15.738 | 15.741 | 0.1 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.59087 | 0.59372 | 0.59656 | 0.4 | 3.61 Output | 0.022396 | 0.023707 | 0.025018 | 0.9 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1053 | | | 0.64 Nlocal: 18216 ave 18216 max 18216 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 19819 ave 19819 max 19819 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 FullNghs: 2.55827e+06 ave 2.5583e+06 max 2.55823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 5116536 Ave neighs/atom = 140.44071 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 = 26 39 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 23.08 | 23.08 | 23.08 Mbytes Step Atoms Temp Press PotEng KinEng TotEng Volume Pxx Pyy Pzz Pxy Pyz Pxz 106 36432 0 1612.1977 -210160.18 0 -210160.18 548666.07 2141.9788 1195.5201 1499.0942 651.9827 60.772051 86.182986 107 36432 0 971.47129 -210160.29 0 -210160.29 548789.97 1468.8964 585.00967 860.5078 647.17763 19.72867 49.957946 108 36432 0 406.9694 -210160.34 0 -210160.34 548898.86 859.82275 60.823563 300.26187 640.45745 -1.643454 22.55793 109 36432 0 3.1063341 -210160.37 0 -210160.37 548976.79 386.74948 -281.92177 -95.508712 629.22142 -2.6848368 5.0441866 110 36432 0 -3.0214183 -210160.39 0 -210160.39 548977.97 263.45079 -186.98694 -85.528106 606.0223 3.9971156 -1.4006798 111 36432 0 3.4272381 -210160.42 0 -210160.42 548976.73 188.35546 -112.86881 -65.204939 578.98738 -7.3453884 -2.2552591 112 36432 0 -3.8669316 -210160.43 0 -210160.43 548978.15 124.3008 -75.482098 -60.4195 549.20838 17.063765 7.0319075 113 36432 0 5.1152919 -210160.44 0 -210160.44 548976.42 95.091878 -37.590632 -42.15537 517.57028 -42.551074 -18.99954 114 36432 0 -2.2718846 -210160.45 0 -210160.45 548977.85 57.60823 -24.272787 -40.151097 484.56167 65.619211 30.109814 115 36432 0 -3.7697622 -210160.47 0 -210160.47 548978.14 33.290043 -9.842287 -34.757042 451.16767 10.074539 4.5602303 116 36432 0 6.7406976 -210160.47 0 -210160.47 548976.09 36.766876 3.4806166 -20.0254 415.86824 -32.980561 -14.795428 117 36432 0 -6.4394242 -210160.48 0 -210160.48 548978.64 16.87085 -7.8218627 -28.36726 380.06917 74.675288 34.05959 118 36432 0 -9.7913055 -210160.49 0 -210160.49 548979.28 8.7511256 -9.6535041 -28.471538 344.40147 43.034112 19.564729 119 36432 0 -0.83491763 -210160.49 0 -210160.49 548977.55 17.798051 -0.75264562 -19.550158 335.45526 -17.317707 -7.8067286 120 36432 0 8.7559308 -210160.5 0 -210160.5 548975.7 25.194976 8.6455556 -7.5727389 299.24002 15.44943 7.2101117 121 36432 0 -6.1516317 -210160.5 0 -210160.5 548978.59 9.7274125 -6.296881 -21.885427 281.23811 -24.556595 -11.115513 122 36432 0 0.64646251 -210160.5 0 -210160.5 548977.29 13.783409 0.49624998 -12.340272 244.97843 53.863851 24.506499 123 36432 0 5.2054604 -210160.51 0 -210160.51 548976.43 16.70495 5.043246 -6.1318144 208.87927 18.785717 8.598811 124 36432 0 -2.6125639 -210160.51 0 -210160.51 548977.94 8.812496 -2.7798383 -13.870349 199.89489 -24.627182 -11.146419 125 36432 0 -8.7670538 -210160.51 0 -210160.51 548979.16 0.23739195 -8.8495427 -17.689011 163.68209 17.54159 8.0159769 126 36432 0 -7.8453694 -210160.51 0 -210160.51 548978.98 1.1150745 -7.9254501 -16.725733 162.55491 15.09867 6.9102282 127 36432 0 -7.8305046 -210160.51 0 -210160.51 548978.98 1.1298097 -7.9105898 -16.710734 162.54611 15.054818 6.8903583 128 36432 0 -7.8267953 -210160.51 0 -210160.51 548978.97 1.1334863 -7.9068815 -16.706991 162.54391 15.043887 6.885405 129 36432 0 -7.8249414 -210160.51 0 -210160.51 548978.97 1.1353238 -7.9050282 -16.70512 162.54281 15.038425 6.8829301 130 36432 0 -7.8240147 -210160.51 0 -210160.51 548978.97 1.1362423 -7.9041018 -16.704185 162.54226 15.035695 6.8816931 131 36432 0 -7.8240147 -210160.51 0 -210160.51 548978.97 1.1362423 -7.9041018 -16.704185 162.54226 15.035695 6.8816931 Loop time of 4.43882 on 2 procs for 25 steps with 36432 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 = -210160.184439252 -210160.508887583 -210160.508887583 Force two-norm initial, final = 1005.1641 45.836399 Force max component initial, final = 733.52163 37.676134 Final line search alpha, max atom move = 5.062485e-12 1.9073486e-10 Iterations, force evaluations = 25 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0632 | 4.0715 | 4.0797 | 0.4 | 91.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15531 | 0.16364 | 0.17198 | 2.1 | 3.69 Output | 0.0044226 | 0.0046938 | 0.0049651 | 0.4 | 0.11 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.199 | | | 4.48 Nlocal: 18216 ave 18228 max 18204 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 19817.5 ave 19831 max 19804 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: 2.5565e+06 ave 2.55792e+06 max 2.55509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 5113008 Ave neighs/atom = 140.34387 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:40