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 (105.63331 156.16494 33.260118) with tilt (0 -0.43721144 0) 1 by 2 by 1 MPI processor grid reading atoms ... 36432 atoms reading velocities ... 36432 velocities read_data CPU = 0.115 seconds Changing box ... triclinic box = (0 0 0) to (105.63331 156.16494 33.260118) with tilt (0 -0.43721144 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_601539325066_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, bins = 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 1637.182 -210154.73 0 -210154.73 548666.2 1989.8539 1310.8483 1610.8439 420.69062 47.510434 67.944416 1 36432 0 1623.3136 -210155.28 0 -210155.28 548666.2 1978.3296 1300.1707 1591.4404 418.93514 47.918999 68.760853 2 36432 0 1614.5968 -210155.72 0 -210155.72 548666.2 1965.0227 1291.6507 1587.1171 411.25555 48.133564 69.482693 3 36432 0 1600.6099 -210156 0 -210156 548666.2 1952.0375 1280.873 1568.9191 406.76479 48.280073 70.379413 4 36432 0 1590.2419 -210156.18 0 -210156.18 548666.2 1940.889 1269.7657 1560.0711 405.32776 47.447909 69.786249 5 36432 0 1588.6491 -210156.31 0 -210156.31 548666.2 1938.4179 1265.9199 1561.6094 406.73198 46.721441 68.922631 6 36432 0 1584.7828 -210156.46 0 -210156.46 548666.2 1937.7319 1260.8545 1555.7621 411.53247 45.637561 67.941557 7 36432 0 1585.9328 -210156.64 0 -210156.64 548666.2 1940.7605 1258.8264 1558.2115 416.44738 43.354953 65.517807 8 36432 0 1587.4448 -210156.87 0 -210156.87 548666.2 1942.9572 1259.4838 1559.8934 416.95988 42.168551 64.684491 9 36432 0 1583.6043 -210157.13 0 -210157.13 548666.2 1944.5322 1257.5469 1548.7336 420.25648 41.56295 64.617852 10 36432 0 1578.3178 -210157.41 0 -210157.41 548666.2 1947.9113 1250.5279 1536.5142 431.90843 40.950449 64.665505 11 36432 0 1578.8553 -210157.64 0 -210157.64 548666.2 1960.401 1248.4122 1527.7527 449.23588 41.703319 65.85466 12 36432 0 1578.512 -210157.9 0 -210157.9 548666.2 1967.6826 1245.6414 1522.2121 461.24185 42.886183 67.34877 13 36432 0 1580.8431 -210158.07 0 -210158.07 548666.2 1971.7961 1245.6642 1525.0691 465.62649 43.423227 68.035379 14 36432 0 1580.6224 -210158.15 0 -210158.15 548666.2 1972.4671 1244.8248 1524.5752 467.10588 43.823936 68.546632 15 36432 0 1579.6961 -210158.23 0 -210158.23 548666.2 1974.3997 1242.8806 1521.808 471.13434 45.023532 69.856169 16 36432 0 1579.4107 -210158.3 0 -210158.3 548666.2 1976.8907 1241.4443 1519.897 475.31655 46.088263 70.958463 17 36432 0 1580.1572 -210158.37 0 -210158.37 548666.2 1978.6192 1241.1248 1520.7276 477.351 46.465212 71.405562 18 36432 0 1578.1325 -210158.43 0 -210158.43 548666.2 1981.1013 1238.4294 1514.8666 483.28225 47.212511 72.429963 19 36432 0 1577.2377 -210158.51 0 -210158.51 548666.2 1986.1443 1234.3855 1511.1834 493.60023 48.431096 73.969981 20 36432 0 1579.1394 -210158.63 0 -210158.63 548666.2 1996.1616 1232.2512 1509.0053 507.24767 49.800733 75.640943 21 36432 0 1582.4159 -210158.77 0 -210158.77 548666.2 2007.8846 1231.4421 1507.9211 520.71501 51.242092 77.449678 22 36432 0 1581.7252 -210158.88 0 -210158.88 548666.2 2009.8801 1229.6811 1505.6145 524.65104 51.662216 77.902241 23 36432 0 1581.878 -210158.93 0 -210158.93 548666.2 2010.9319 1229.1406 1505.5616 526.27096 51.682082 77.786343 24 36432 0 1582.5366 -210158.96 0 -210158.96 548666.2 2012.5373 1229.0917 1505.9808 528.05915 51.837571 77.826003 25 36432 0 1582.1713 -210158.99 0 -210158.99 548666.2 2013.0018 1228.379 1505.1332 529.45051 51.932199 77.931148 26 36432 0 1582.2607 -210159.01 0 -210159.01 548666.2 2014.4018 1228.2516 1504.1289 531.08975 51.915246 77.885356 27 36432 0 1583.9021 -210159.03 0 -210159.03 548666.2 2018.0835 1229.1877 1504.4351 533.65895 52.028649 77.990817 28 36432 0 1585.1927 -210159.08 0 -210159.08 548666.2 2023.7764 1229.3243 1502.4775 539.00027 52.434752 78.416925 29 36432 0 1585.5396 -210159.14 0 -210159.14 548666.2 2027.8839 1227.6379 1501.0971 544.51136 52.65354 78.544039 30 36432 0 1586.6579 -210159.19 0 -210159.19 548666.2 2032.1789 1226.4688 1501.3261 549.64735 53.00249 78.841588 31 36432 0 1586.5995 -210159.23 0 -210159.23 548666.2 2033.0669 1225.7091 1501.0227 551.42097 53.242037 79.066701 32 36432 0 1586.6136 -210159.25 0 -210159.25 548666.2 2033.7768 1225.4223 1500.6417 552.46597 53.266361 79.106013 33 36432 0 1587.1513 -210159.26 0 -210159.26 548666.2 2034.5483 1225.5181 1501.3875 552.8264 53.282507 79.157282 34 36432 0 1587.8313 -210159.28 0 -210159.28 548666.2 2037.1088 1225.1681 1501.2172 555.10022 53.463756 79.406637 35 36432 0 1587.2513 -210159.3 0 -210159.3 548666.2 2037.8136 1224.1163 1499.8241 556.8157 53.602259 79.607706 36 36432 0 1586.9845 -210159.32 0 -210159.32 548666.2 2038.3887 1222.7788 1499.7859 558.67258 53.661344 79.678914 37 36432 0 1586.7292 -210159.33 0 -210159.33 548666.2 2039.8647 1221.6017 1498.7213 561.25343 53.801729 79.848605 38 36432 0 1588.5647 -210159.4 0 -210159.4 548666.2 2050.2377 1218.4508 1497.0057 573.57254 54.650246 80.929323 39 36432 0 1593.0775 -210159.48 0 -210159.48 548666.2 2065.5617 1216.1384 1497.5324 589.70319 55.486765 82.12188 40 36432 0 1602.3912 -210159.64 0 -210159.64 548666.2 2097.8306 1212.3784 1496.9648 624.58959 56.568327 83.807537 41 36432 0 1602.0078 -210159.73 0 -210159.73 548666.2 2103.0296 1208.9452 1494.0485 633.29339 56.82689 84.055165 42 36432 0 1601.3408 -210159.79 0 -210159.79 548666.2 2103.5983 1206.9034 1493.5206 635.6911 56.944398 84.100489 43 36432 0 1600.9699 -210159.81 0 -210159.81 548666.2 2103.5778 1206.2653 1493.0668 636.06415 56.991353 84.13671 44 36432 0 1600.9959 -210159.82 0 -210159.82 548666.2 2103.7824 1205.8803 1493.325 635.89742 57.064534 84.046307 45 36432 0 1601.1422 -210159.84 0 -210159.84 548666.2 2104.3696 1205.579 1493.4779 635.64082 57.153782 83.968501 46 36432 0 1600.9144 -210159.84 0 -210159.84 548666.2 2104.4264 1205.4287 1492.888 635.56787 57.167278 84.002008 47 36432 0 1601.0967 -210159.85 0 -210159.85 548666.2 2104.9278 1205.6112 1492.7512 635.02233 57.239922 83.992002 48 36432 0 1601.2997 -210159.86 0 -210159.86 548666.2 2105.3984 1205.7828 1492.7178 634.69796 57.290516 83.981451 49 36432 0 1601.2642 -210159.86 0 -210159.86 548666.2 2105.701 1205.6305 1492.461 634.58498 57.350562 83.921562 50 36432 0 1601.3449 -210159.87 0 -210159.87 548666.2 2106.0358 1205.325 1492.6739 634.12902 57.459311 83.865907 51 36432 0 1601.1681 -210159.88 0 -210159.88 548666.2 2107.0556 1204.6137 1491.8349 633.64069 57.672915 83.741986 52 36432 0 1601.5718 -210159.89 0 -210159.89 548666.2 2108.6278 1204.4692 1491.6184 633.05384 57.881894 83.637551 53 36432 0 1602.1796 -210159.9 0 -210159.9 548666.2 2110.2032 1204.5345 1491.8011 632.38911 58.072571 83.61034 54 36432 0 1602.0095 -210159.91 0 -210159.91 548666.2 2110.1662 1204.2834 1491.579 632.39453 58.102011 83.655679 55 36432 0 1601.656 -210159.91 0 -210159.91 548666.2 2109.8527 1203.7982 1491.317 632.50773 58.093966 83.703738 56 36432 0 1601.0657 -210159.92 0 -210159.92 548666.2 2109.4099 1202.8868 1490.9004 632.89125 58.093597 83.780501 57 36432 0 1600.6574 -210159.92 0 -210159.92 548666.2 2109.1424 1202.2001 1490.6297 633.19893 58.076625 83.852467 58 36432 0 1600.3791 -210159.93 0 -210159.93 548666.2 2109.1135 1201.7969 1490.2269 633.42733 58.049487 83.866757 59 36432 0 1600.3472 -210159.93 0 -210159.93 548666.2 2109.1748 1201.5416 1490.3252 633.52903 58.053222 83.883525 60 36432 0 1600.3141 -210159.93 0 -210159.93 548666.2 2109.1559 1201.4317 1490.3546 633.56578 58.063524 83.902966 61 36432 0 1600.1408 -210159.94 0 -210159.94 548666.2 2109.1315 1201.1546 1490.1362 633.70063 58.081999 83.915564 62 36432 0 1599.9386 -210159.94 0 -210159.94 548666.2 2109.118 1200.6244 1490.0733 633.76529 58.127168 83.965244 63 36432 0 1599.6277 -210159.95 0 -210159.95 548666.2 2109.7898 1199.6938 1489.3995 634.21749 58.229197 84.095087 64 36432 0 1599.1784 -210159.97 0 -210159.97 548666.2 2112.5174 1197.0702 1487.9477 635.13185 58.558362 84.491439 65 36432 0 1598.9196 -210160 0 -210160 548666.2 2114.3884 1194.8828 1487.4877 635.77991 58.809737 84.780638 66 36432 0 1598.4912 -210160.03 0 -210160.03 548666.2 2115.2388 1193.3076 1486.9273 636.42477 58.999842 84.91953 67 36432 0 1598.1435 -210160.04 0 -210160.04 548666.2 2115.0427 1192.9012 1486.4865 636.50059 59.043576 84.928164 68 36432 0 1597.5603 -210160.05 0 -210160.05 548666.2 2114.7134 1192.1228 1485.8445 636.69668 59.096313 84.824911 69 36432 0 1597.4438 -210160.05 0 -210160.05 548666.2 2114.6575 1191.8388 1485.8349 636.70947 59.11243 84.732749 70 36432 0 1597.5749 -210160.06 0 -210160.06 548666.2 2115.0469 1191.8945 1485.7831 636.7182 59.10992 84.627036 71 36432 0 1597.6477 -210160.06 0 -210160.06 548666.2 2115.3025 1191.9563 1485.6844 636.67946 59.127605 84.58794 72 36432 0 1597.7974 -210160.06 0 -210160.06 548666.2 2115.6098 1192.0204 1485.762 636.60716 59.131334 84.530989 73 36432 0 1597.7519 -210160.06 0 -210160.06 548666.2 2115.5763 1191.8778 1485.8016 636.64248 59.12337 84.504091 74 36432 0 1597.5598 -210160.07 0 -210160.07 548666.2 2115.55 1191.6 1485.5296 636.82172 59.131824 84.483787 75 36432 0 1597.4827 -210160.07 0 -210160.07 548666.2 2115.6502 1191.4678 1485.3301 636.94221 59.141806 84.477567 76 36432 0 1597.6088 -210160.07 0 -210160.07 548666.2 2115.8578 1191.5767 1485.3918 636.89646 59.151086 84.488777 77 36432 0 1597.7213 -210160.07 0 -210160.07 548666.2 2116.0085 1191.6884 1485.4671 636.86162 59.159634 84.501476 78 36432 0 1597.9485 -210160.07 0 -210160.07 548666.2 2116.3424 1191.9021 1485.6009 636.7902 59.16986 84.530262 79 36432 0 1598.1515 -210160.07 0 -210160.07 548666.2 2116.7557 1192.0874 1485.6114 636.78955 59.192059 84.574955 80 36432 0 1598.0478 -210160.07 0 -210160.07 548666.2 2116.7809 1191.9317 1485.4309 636.93817 59.210357 84.588193 81 36432 0 1597.7553 -210160.08 0 -210160.08 548666.2 2116.6521 1191.4534 1485.1604 637.27194 59.227989 84.613073 82 36432 0 1597.5334 -210160.08 0 -210160.08 548666.2 2116.6964 1191.0886 1484.8153 637.58807 59.257416 84.648822 83 36432 0 1597.6033 -210160.08 0 -210160.08 548666.2 2116.9658 1191.1071 1484.7368 637.70263 59.289708 84.67804 84 36432 0 1597.8474 -210160.08 0 -210160.08 548666.2 2117.2681 1191.3064 1484.9676 637.62103 59.298128 84.689833 85 36432 0 1597.9214 -210160.08 0 -210160.08 548666.2 2117.3929 1191.3861 1484.9853 637.61286 59.301251 84.695163 86 36432 0 1597.8993 -210160.08 0 -210160.08 548666.2 2117.4211 1191.3626 1484.9141 637.65772 59.296271 84.698297 87 36432 0 1597.9242 -210160.09 0 -210160.09 548666.2 2117.6469 1191.2772 1484.8485 637.83217 59.291023 84.703359 88 36432 0 1597.9659 -210160.09 0 -210160.09 548666.2 2118.3279 1191.0343 1484.5354 638.35053 59.269856 84.742029 89 36432 0 1597.8695 -210160.1 0 -210160.1 548666.2 2119.987 1189.9939 1483.6276 640.03788 59.315599 84.82812 90 36432 0 1597.9763 -210160.12 0 -210160.12 548666.2 2121.8597 1188.9555 1483.1136 641.75304 59.363036 84.911114 91 36432 0 1597.4193 -210160.14 0 -210160.14 548666.2 2123.1513 1187.1737 1481.933 643.88366 59.41445 85.02991 92 36432 0 1597.2098 -210160.15 0 -210160.15 548666.2 2123.3423 1186.8457 1481.4414 644.24456 59.429397 85.044446 93 36432 0 1597.2965 -210160.15 0 -210160.15 548666.2 2123.5883 1186.9645 1481.3367 644.16462 59.419429 85.084032 94 36432 0 1597.4611 -210160.15 0 -210160.15 548666.2 2123.8371 1187.1589 1481.3874 644.04431 59.424564 85.162136 95 36432 0 1597.5579 -210160.16 0 -210160.16 548666.2 2123.9424 1187.2472 1481.4842 643.97698 59.448701 85.214212 96 36432 0 1597.4491 -210160.16 0 -210160.16 548666.2 2123.8946 1187.1491 1481.3036 643.93909 59.46245 85.260969 97 36432 0 1597.4629 -210160.16 0 -210160.16 548666.2 2123.9476 1187.1401 1481.3009 643.87374 59.475265 85.304697 98 36432 0 1597.8481 -210160.16 0 -210160.16 548666.2 2124.492 1187.5289 1481.5233 643.72573 59.479503 85.397367 99 36432 0 1598.0964 -210160.16 0 -210160.16 548666.2 2124.9498 1187.7871 1481.5522 643.55216 59.470698 85.470329 100 36432 0 1597.9542 -210160.16 0 -210160.16 548666.2 2124.8864 1187.6292 1481.3469 643.50987 59.464713 85.468215 101 36432 0 1597.9152 -210160.16 0 -210160.16 548666.2 2124.8384 1187.5725 1481.3348 643.52515 59.459656 85.466557 102 36432 0 1597.8353 -210160.16 0 -210160.16 548666.2 2124.7672 1187.4556 1481.283 643.56565 59.433664 85.444707 103 36432 0 1597.6249 -210160.16 0 -210160.16 548666.2 2124.592 1187.161 1481.1216 643.65692 59.375678 85.364472 104 36432 0 1597.5052 -210160.16 0 -210160.16 548666.2 2124.5499 1186.9308 1481.035 643.70392 59.293215 85.284969 105 36432 0 1597.4221 -210160.16 0 -210160.16 548666.2 2124.6024 1186.7853 1480.8786 643.75402 59.211214 85.215436 106 36432 0 1597.5155 -210160.17 0 -210160.17 548666.2 2124.7023 1186.8802 1480.9641 643.71503 59.202974 85.250802 107 36432 0 1597.6273 -210160.17 0 -210160.17 548666.2 2124.8408 1186.9748 1481.0662 643.63897 59.209128 85.295387 108 36432 0 1597.5632 -210160.17 0 -210160.17 548666.2 2124.8663 1186.9022 1480.9212 643.62707 59.211782 85.32158 109 36432 0 1597.4909 -210160.17 0 -210160.17 548666.2 2124.8651 1186.8373 1480.7702 643.64124 59.203462 85.328727 110 36432 0 1597.5453 -210160.17 0 -210160.17 548666.2 2124.9458 1186.8378 1480.8522 643.63177 59.186232 85.342031 111 36432 0 1597.6813 -210160.17 0 -210160.17 548666.2 2125.196 1186.8805 1480.9674 643.62897 59.159463 85.390292 112 36432 0 1597.5169 -210160.17 0 -210160.17 548666.2 2125.3859 1186.7355 1480.4292 643.64454 59.095871 85.4576 113 36432 0 1597.4592 -210160.17 0 -210160.17 548666.2 2125.6753 1186.5925 1480.1098 643.56868 59.022585 85.513858 114 36432 0 1597.6524 -210160.17 0 -210160.17 548666.2 2125.858 1186.6166 1480.4825 643.47475 58.981288 85.525685 115 36432 0 1597.694 -210160.18 0 -210160.18 548666.2 2126.0317 1186.6007 1480.4495 643.51091 58.904174 85.531082 116 36432 0 1597.5824 -210160.18 0 -210160.18 548666.2 2126.1209 1186.4368 1480.1895 643.58914 58.801177 85.498283 117 36432 0 1597.3436 -210160.18 0 -210160.18 548666.2 2125.9312 1186.1157 1479.9838 643.5869 58.758791 85.444033 118 36432 0 1597.1519 -210160.18 0 -210160.18 548666.2 2125.8015 1185.9162 1479.738 643.59497 58.725029 85.415561 119 36432 0 1597.1536 -210160.18 0 -210160.18 548666.2 2125.8172 1185.8864 1479.7572 643.61117 58.703415 85.41176 120 36432 0 1597.1711 -210160.18 0 -210160.18 548666.2 2125.8294 1185.8913 1479.7927 643.61391 58.69744 85.405705 121 36432 0 1597.1708 -210160.18 0 -210160.18 548666.2 2125.8298 1185.8908 1479.792 643.61441 58.699681 85.403321 122 36432 0 1597.1708 -210160.18 0 -210160.18 548666.2 2125.8298 1185.8906 1479.7919 643.61454 58.699549 85.403216 123 36432 0 1597.1698 -210160.18 0 -210160.18 548666.2 2125.8429 1185.8853 1479.7812 643.63177 58.686844 85.396665 124 36432 0 1597.1704 -210160.18 0 -210160.18 548666.2 2125.8783 1185.8586 1479.7743 643.65791 58.655257 85.384187 125 36432 0 1597.114 -210160.18 0 -210160.18 548666.2 2125.9052 1185.7672 1479.6694 643.68658 58.57328 85.354272 126 36432 0 1596.8853 -210160.18 0 -210160.18 548666.2 2125.9507 1185.339 1479.3661 643.70232 58.248646 85.220143 127 36432 0 1596.7256 -210160.19 0 -210160.19 548666.2 2126.0054 1185.0995 1479.0719 643.74365 58.058308 85.162549 128 36432 0 1596.68 -210160.19 0 -210160.19 548666.2 2126.0218 1184.9952 1479.023 643.62933 58.000049 85.25389 129 36432 0 1596.6431 -210160.19 0 -210160.19 548666.2 2126.0549 1184.9626 1478.9118 643.62166 57.968307 85.283188 130 36432 0 1596.5966 -210160.19 0 -210160.19 548666.2 2126.0751 1184.9501 1478.7647 643.65044 57.970048 85.288787 131 36432 0 1596.6402 -210160.19 0 -210160.19 548666.2 2126.1308 1184.9949 1478.7948 643.63896 57.97506 85.299217 132 36432 0 1596.7013 -210160.19 0 -210160.19 548666.2 2126.2057 1185.0489 1478.8492 643.62975 57.983017 85.325821 133 36432 0 1596.7338 -210160.19 0 -210160.19 548666.2 2126.2967 1185.09 1478.8148 643.59592 57.989505 85.383518 134 36432 0 1596.7479 -210160.19 0 -210160.19 548666.2 2126.3502 1185.1195 1478.7741 643.57464 57.985187 85.421383 135 36432 0 1596.751 -210160.19 0 -210160.19 548666.2 2126.3972 1185.1419 1478.714 643.5658 57.965769 85.447894 136 36432 0 1596.7691 -210160.19 0 -210160.19 548666.2 2126.4213 1185.1449 1478.7411 643.54153 57.95128 85.460454 137 36432 0 1596.727 -210160.19 0 -210160.19 548666.2 2126.4196 1185.1046 1478.6567 643.51595 57.902573 85.461793 138 36432 0 1596.7102 -210160.19 0 -210160.19 548666.2 2126.4261 1185.0886 1478.6161 643.50798 57.878278 85.46387 139 36432 0 1596.7143 -210160.19 0 -210160.19 548666.2 2126.4364 1185.0954 1478.6112 643.51726 57.874299 85.461497 140 36432 0 1596.7411 -210160.19 0 -210160.19 548666.2 2126.4484 1185.0975 1478.6774 643.52059 57.856321 85.450417 141 36432 0 1596.7121 -210160.19 0 -210160.19 548666.2 2126.4411 1185.0615 1478.6337 643.53591 57.834223 85.437066 142 36432 0 1596.6904 -210160.19 0 -210160.19 548666.2 2126.4299 1185.0423 1478.5991 643.53906 57.828823 85.434806 143 36432 0 1596.6632 -210160.2 0 -210160.2 548666.2 2126.4098 1185.0177 1478.5622 643.52539 57.82292 85.434016 144 36432 0 1596.6588 -210160.2 0 -210160.2 548666.2 2126.4176 1185.0144 1478.5444 643.51889 57.801197 85.435652 145 36432 0 1596.6726 -210160.2 0 -210160.2 548666.2 2126.4666 1184.969 1478.5821 643.46429 57.643817 85.411079 146 36432 0 1596.4213 -210160.2 0 -210160.2 548666.2 2126.4222 1184.6741 1478.1677 643.42486 57.32293 85.351032 147 36432 0 1596.2515 -210160.2 0 -210160.2 548666.2 2126.4124 1184.5045 1477.8376 643.46348 57.224904 85.339612 148 36432 0 1596.2365 -210160.2 0 -210160.2 548666.2 2126.4414 1184.4577 1477.8103 643.44326 57.127262 85.330391 149 36432 0 1596.2835 -210160.2 0 -210160.2 548666.2 2126.4781 1184.4979 1477.8746 643.41529 57.100335 85.33765 150 36432 0 1596.2391 -210160.2 0 -210160.2 548666.2 2126.5119 1184.4828 1477.7224 643.38214 57.074606 85.374882 151 36432 0 1596.2564 -210160.2 0 -210160.2 548666.2 2126.6037 1184.5256 1477.6401 643.3078 57.035889 85.436688 152 36432 0 1596.3549 -210160.2 0 -210160.2 548666.2 2126.6529 1184.5966 1477.815 643.26351 57.018502 85.441986 153 36432 0 1596.4025 -210160.2 0 -210160.2 548666.2 2126.7005 1184.6489 1477.858 643.27349 57.001524 85.445603 154 36432 0 1596.3214 -210160.2 0 -210160.2 548666.2 2126.6683 1184.5962 1477.6997 643.30484 56.98511 85.441494 155 36432 0 1596.283 -210160.2 0 -210160.2 548666.2 2126.6336 1184.5504 1477.6648 643.28563 56.969825 85.434576 156 36432 0 1596.3109 -210160.2 0 -210160.2 548666.2 2126.644 1184.5425 1477.7462 643.25346 56.934144 85.427259 157 36432 0 1596.3063 -210160.2 0 -210160.2 548666.2 2126.6499 1184.5371 1477.7319 643.25044 56.909152 85.426613 158 36432 0 1596.2751 -210160.2 0 -210160.2 548666.2 2126.6423 1184.523 1477.6599 643.26455 56.905166 85.426813 159 36432 0 1596.254 -210160.2 0 -210160.2 548666.2 2126.6258 1184.514 1477.6221 643.26876 56.897732 85.421059 160 36432 0 1596.255 -210160.2 0 -210160.2 548666.2 2126.6309 1184.5232 1477.611 643.26523 56.856203 85.416548 161 36432 0 1596.2614 -210160.2 0 -210160.2 548666.2 2126.6309 1184.513 1477.6401 643.24887 56.83255 85.413299 162 36432 0 1596.2574 -210160.2 0 -210160.2 548666.2 2126.6292 1184.509 1477.634 643.24847 56.831359 85.413326 163 36432 0 1596.2565 -210160.2 0 -210160.2 548666.2 2126.6288 1184.5081 1477.6324 643.24846 56.831215 85.413336 164 36432 0 1596.2564 -210160.2 0 -210160.2 548666.2 2126.6288 1184.5081 1477.6323 643.24846 56.831206 85.413337 165 36432 0 1596.2564 -210160.2 0 -210160.2 548666.2 2126.6288 1184.5081 1477.6323 643.24846 56.831204 85.413337 166 36432 0 1596.2564 -210160.2 0 -210160.2 548666.2 2126.6288 1184.5081 1477.6323 643.24846 56.831204 85.413337 Loop time of 24.1556 on 2 procs for 166 steps with 36432 atoms 99.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -210154.732795784 -210160.203702528 -210160.203702528 Force two-norm initial, final = 3.1534171 0.025913131 Force max component initial, final = 0.29290508 0.00056996144 Final line search alpha, max atom move = 1.5258789e-05 8.6969213e-09 Iterations, force evaluations = 166 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.043 | 23.23 | 23.416 | 3.9 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50884 | 0.69546 | 0.88208 | 22.4 | 2.88 Output | 0.035611 | 0.038592 | 0.041573 | 1.5 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.192 | | | 0.79 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, 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 : 166 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 166 36432 0 1596.2564 -210160.2 0 -210160.2 548666.2 2126.6288 1184.5081 1477.6323 643.24846 56.831204 85.413337 167 36432 0 962.11101 -210160.31 0 -210160.31 548789.76 1458.9253 579.72334 847.68441 638.46743 17.842501 49.664764 168 36432 0 405.60321 -210160.36 0 -210160.36 548898.33 856.9342 62.836814 297.03862 631.81486 -2.0328405 22.562726 169 36432 0 6.4516733 -210160.38 0 -210160.38 548976.26 388.26144 -275.9555 -92.950922 620.80055 -2.4935549 5.0821548 170 36432 0 -6.7114293 -210160.41 0 -210160.41 548978.77 257.23064 -187.57956 -89.785372 597.85238 3.6724917 -1.6252814 171 36432 0 7.1540356 -210160.43 0 -210160.43 548976.01 189.54716 -106.2075 -61.877546 570.98107 -6.7873615 -1.8746689 172 36432 0 -8.5474962 -210160.45 0 -210160.45 548979.04 117.36623 -77.691196 -65.317522 541.28729 16.035922 6.4778071 173 36432 0 10.999088 -210160.46 0 -210160.46 548975.18 99.114769 -29.703771 -36.413733 509.74115 -40.755819 -18.119478 174 36432 0 -5.6685994 -210160.47 0 -210160.47 548978.4 52.849586 -26.314639 -43.540746 476.74541 67.162191 30.839348 175 36432 0 -8.9490396 -210160.48 0 -210160.48 548979 27.045336 -14.051262 -39.841193 443.40196 11.835468 5.285978 176 36432 0 15.996183 -210160.49 0 -210160.49 548974.08 45.382699 13.368511 -10.762661 408.1704 -39.626958 -17.748023 177 36432 0 -8.5758685 -210160.5 0 -210160.5 548978.85 14.072216 -9.5442556 -30.255565 372.42696 69.193576 31.69429 178 36432 0 -17.894521 -210160.5 0 -210160.5 548980.63 0.042890706 -17.531922 -36.194533 336.81056 43.257192 19.678547 179 36432 0 -1.4194097 -210160.51 0 -210160.51 548977.39 16.709103 -1.1194372 -19.847895 327.88838 -18.769029 -8.4886169 180 36432 0 17.052097 -210160.51 0 -210160.51 548973.75 33.185924 17.075833 0.89453343 291.72481 13.953672 6.5529363 181 36432 0 -12.588188 -210160.51 0 -210160.51 548979.54 2.980383 -12.6639 -28.081048 273.71312 -22.992417 -10.439972 182 36432 0 3.8654765 -210160.52 0 -210160.52 548976.3 16.711737 3.7789126 -8.8942196 237.51088 56.716678 25.87001 183 36432 0 8.3301626 -210160.52 0 -210160.52 548975.42 20.36303 8.2474683 -3.6200103 219.51484 41.259891 18.838285 184 36432 0 8.1874321 -210160.52 0 -210160.52 548975.44 20.224923 8.104283 -3.7669097 219.4076 40.171002 18.343605 185 36432 0 8.1851809 -210160.52 0 -210160.52 548975.44 20.222741 8.1020247 -3.7692233 219.40588 40.153988 18.335875 186 36432 0 8.1848994 -210160.52 0 -210160.52 548975.44 20.222468 8.1017424 -3.7695125 219.40567 40.151861 18.334909 187 36432 0 8.1847587 -210160.52 0 -210160.52 548975.44 20.222332 8.1016012 -3.7696572 219.40556 40.150798 18.334426 188 36432 0 8.1847587 -210160.52 0 -210160.52 548975.44 20.222332 8.1016012 -3.7696572 219.40556 40.150798 18.334426 Loop time of 5.295 on 2 procs for 22 steps with 36432 atoms 87.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -210160.203702511 -210160.518730459 -210160.518730459 Force two-norm initial, final = 995.05983 84.936651 Force max component initial, final = 728.26516 64.594606 Final line search alpha, max atom move = 1.4763993e-12 9.5367432e-11 Iterations, force evaluations = 22 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8295 | 3.8409 | 3.8523 | 0.6 | 72.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074143 | 0.085622 | 0.097101 | 3.9 | 1.62 Output | 0.0037208 | 0.0040038 | 0.0042868 | 0.4 | 0.08 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.364 | | | 25.77 Nlocal: 18216 ave 18228 max 18204 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 19825.5 ave 19834 max 19817 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: 2.55656e+06 ave 2.55806e+06 max 2.55506e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 5113128 Ave neighs/atom = 140.34717 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:34