#------------------------------------------------------------------------------- # Stage 2.5: Custom code #------------------------------------------------------------------------------- thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.8 0 2.8 fix ad1 subset_Layer1 ave/time 1 10000 10000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.3 0 3.3 fix ad2 subset_Layer1 ave/time 1 10000 10000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.6 0 3.6 fix ad3 subset_Layer1 ave/time 1 10000 10000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 3.0 0 3.0 fix ad4 subset_Layer1 ave/time 1 10000 10000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 10000 10000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.7 0 4.7 fix ad6 subset_Layer1 ave/time 1 10000 10000 c_myADF6[*] file tmp6.adf mode vector timestep 1 run 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25741609 grid = 30 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029011973 estimated relative force accuracy = 8.7368694e-06 using double precision KISS FFT 3d grid and FFT values/proc = 7744 2700 generated 0 of 36 mixed pair_coeff terms from sixthpower 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 16 7 neighbor lists, perpetual/occasional/extra = 1 6 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard (2) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (3) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (4) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (6) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (7) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.07 | 14.88 | 15.55 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 3000000 3000000 18331.516 143908.11 1.3942094 215.85667 37.376139 64.399102 0 0 29236.784 -19797.995 -320.88394 -277697.19 -268156.62 6514.0622 3000100 3000100 -105.73786 143908.11 1.3942094 276.41183 3651.7917 1700.4907 0 0 30966.762 -28266.152 -320.88394 -277767.13 -269714.24 8341.4791 3000200 3000200 -2290.8951 143908.11 1.3942094 284.98297 4120.401 2055.4424 0 0 31140.89 -29060.437 -320.88394 -277752.48 -269496.19 8600.1365 3000300 3000300 -1467.403 143908.11 1.3942094 291.46753 3972.8805 1925.5675 0 0 31120.223 -28500.691 -320.88394 -277746.76 -269228.78 8795.8259 3000400 3000400 -1641.5736 143908.11 1.3942094 297.47206 4126.927 2085.8864 0 0 30887.792 -28346.179 -320.88394 -277744 -268989.57 8977.0288 3000500 3000500 -1515.5568 143908.11 1.3942094 300.47453 4125.431 2001.3602 0 0 31004.251 -28219.577 -320.88394 -277752.4 -268840.93 9067.6366 3000600 3000600 -1296.4859 143908.11 1.3942094 300.14729 4163.6077 2004.8257 0 0 31229.499 -28469.437 -320.88394 -277745.86 -268817.37 9057.7612 3000700 3000700 -1519.4032 143908.11 1.3942094 297.89522 4170.6035 2057.8987 0 0 31188.936 -28580.729 -320.88394 -277748.1 -268911.39 8989.7989 3000800 3000800 -1209.9895 143908.11 1.3942094 295.57509 4305.4468 1926.8708 0 0 31467.317 -28926.403 -320.88394 -277735.28 -268962.04 8919.7826 3000900 3000900 -1210.4368 143908.11 1.3942094 297.29945 4250.3829 1958.3565 0 0 31305.579 -28791.85 -320.88394 -277746.31 -269023.84 8971.8199 3001000 3001000 -1744.5731 143908.11 1.3942094 297.50451 4295.3833 1998.5356 0 0 31153.156 -28660.35 -320.88394 -277735.86 -268949.14 8978.008 3001100 3001100 -1883.7496 143908.11 1.3942094 300.25969 4434.8706 2011.2532 0 0 31300.14 -28968.853 -320.88394 -277724.51 -268947.1 9061.1532 3001200 3001200 -1418.2264 143908.11 1.3942094 296.55199 4349.9708 2020.7533 0 0 31317.511 -28762.567 -320.88394 -277741.81 -268816.14 8949.2631 3001300 3001300 -1574.6549 143908.11 1.3942094 301.34129 4458.3095 1893.8274 0 0 31542.715 -29127.388 -320.88394 -277740.32 -268972.85 9093.7932 3001400 3001400 -1450.6075 143908.11 1.3942094 298.12789 4416.494 2001.2879 0 0 31415.613 -29096.601 -320.88394 -277734.02 -268997.22 8996.8202 3001500 3001500 -1774.5405 143908.11 1.3942094 295.14366 4470.6866 2061.9501 0 0 31225.442 -29020.845 -320.88394 -277740 -269002.77 8906.763 3001600 3001600 -1340.1088 143908.11 1.3942094 296.4029 4379.1411 1982.3454 0 0 31307.078 -28927.878 -320.88394 -277746.33 -269005.65 8944.7641 3001700 3001700 -953.79363 143908.11 1.3942094 301.22861 4503.0112 2002.282 0 0 31696.87 -29498.862 -320.88394 -277748.22 -269044.92 9090.3928 3001800 3001800 -1464.1361 143908.11 1.3942094 297.24583 4559.5078 2017.6009 0 0 31608.385 -29391.943 -320.88394 -277747.23 -268953.68 8970.2018 3001900 3001900 -1017.5417 143908.11 1.3942094 297.93809 4535.3227 1982.5483 0 0 31678.19 -29505.723 -320.88394 -277747.6 -269057.26 8991.0926 3002000 3002000 -564.8464 143908.11 1.3942094 296.47821 4346.1032 1997.8695 0 0 31493.559 -29163.205 -320.88394 -277737.73 -269063.4 8947.0367 3002100 3002100 -1451.1587 143908.11 1.3942094 294.47133 4555.6263 2020.0517 0 0 31420.545 -29125.172 -320.88394 -277736.32 -268865.27 8886.4736 3002200 3002200 -1126.4805 143908.11 1.3942094 301.47225 4518.6586 1953.5514 0 0 31658.775 -29350.232 -320.88394 -277754.17 -268973.41 9097.7454 3002300 3002300 -1665.5537 143908.11 1.3942094 299.94429 4678.5715 2059.8395 0 0 31537.577 -29519.786 -320.88394 -277738.87 -268982.67 9051.6351 3002400 3002400 -875.97966 143908.11 1.3942094 297.07275 4428.4758 2015.5551 0 0 31347.658 -29023.026 -320.88394 -277736.59 -268967.93 8964.9785 3002500 3002500 -1674.2938 143908.11 1.3942094 296.01954 4659.0845 2004.9571 0 0 31493.286 -29480.995 -320.88394 -277745.36 -269069.02 8933.195 3002600 3002600 -1185.3174 143908.11 1.3942094 295.37945 4501.3956 2059.9049 0 0 31631.645 -29650.306 -320.88394 -277740.07 -269197.43 8913.8787 3002700 3002700 -1375.6986 143908.11 1.3942094 294.26625 4631.2212 2065.5385 0 0 31661.826 -29742.231 -320.88394 -277748.03 -269131.67 8880.2847 3002800 3002800 -1631.8316 143908.11 1.3942094 300.85477 4563.0075 1998.592 0 0 31266.274 -29179.518 -320.88394 -277750.72 -269102.37 9079.1112 3002900 3002900 -1935.2103 143908.11 1.3942094 298.52971 4689.1436 2071.044 0 0 31410.745 -29451.901 -320.88394 -277742.94 -269023.91 9008.9464 3003000 3003000 -1165.4534 143908.11 1.3942094 300.69369 4712.5562 2039.8923 0 0 31770.041 -29877.362 -320.88394 -277753.16 -269108.04 9074.2503 3003100 3003100 -1109.5611 143908.11 1.3942094 295.38923 4676.0264 2012.1879 0 0 31714.197 -29709.13 -320.88394 -277740.23 -269046.95 8914.1738 3003200 3003200 -1170.4155 143908.11 1.3942094 296.35416 4652.1367 2145.8417 0 0 31530.242 -29742.32 -320.88394 -277740.89 -269154.99 8943.293 3003300 3003300 -2193.9135 143908.11 1.3942094 295.86042 4766.3275 2039.9599 0 0 31335.174 -29526.023 -320.88394 -277752.77 -269137.34 8928.3931 3003400 3003400 -2495.226 143908.11 1.3942094 295.83725 4908.3004 2016.2586 0 0 31496.225 -29620.606 -320.88394 -277733.82 -268933.64 8927.6941 3003500 3003500 -2022.1504 143908.11 1.3942094 302.85632 4851.4013 2052.2675 0 0 31564.941 -29790.591 -320.88394 -277756.29 -269078.27 9139.5135 3003600 3003600 -1271.0339 143908.11 1.3942094 299.85116 4688.0158 2037.6513 0 0 31545.949 -29613.952 -320.88394 -277742.33 -269084.66 9048.8246 3003700 3003700 -1684.4631 143908.11 1.3942094 295.14691 4828.6651 2056.2565 0 0 31649.779 -29867.701 -320.88394 -277751.48 -269084.48 8906.8611 3003800 3003800 -1400.6485 143908.11 1.3942094 294.10677 4737.6062 2035.625 0 0 31567.022 -29651.238 -320.88394 -277754 -269064.99 8875.4719 3003900 3003900 -1892.8209 143908.11 1.3942094 298.09539 4788.8884 2016.9773 0 0 31476.33 -29676.206 -320.88394 -277746.68 -269140.69 8995.8395 3004000 3004000 -1503.4351 143908.11 1.3942094 300.61424 4781.3781 2041.325 0 0 31673.819 -29958.987 -320.88394 -277735.27 -269197.73 9071.8528 3004100 3004100 -943.78716 143908.11 1.3942094 299.28727 4741.1163 2008.7497 0 0 31647.509 -29803.566 -320.88394 -277743.23 -269149.42 9031.8077 3004200 3004200 -1302.1431 143908.11 1.3942094 300.47566 4827.0869 2095.4638 0 0 31827.003 -30243.253 -320.88394 -277751.3 -269245 9067.6705 3004300 3004300 -1935.6832 143908.11 1.3942094 296.03061 4868.0118 1991.1884 0 0 31566.691 -29888.272 -320.88394 -277749.43 -269211.82 8933.5291 3004400 3004400 -1878.8124 143908.11 1.3942094 295.70234 4785.5286 2031.1597 0 0 31454.643 -29794.31 -320.88394 -277739.05 -269262.03 8923.6228 3004500 3004500 -1823.2044 143908.11 1.3942094 297.28839 4888.5386 2058.9797 0 0 31820.55 -30332.21 -320.88394 -277757.84 -269321.98 8971.486 3004600 3004600 -1775.2674 143908.11 1.3942094 299.19319 4827.0732 2011.7616 0 0 31631.521 -29928.725 -320.88394 -277748.79 -269207.16 9028.9685 3004700 3004700 -1224.4429 143908.11 1.3942094 298.33379 4722.2072 2085.4807 0 0 31524.364 -29672.681 -320.88394 -277738.49 -269079.12 9003.0339 3004800 3004800 -1890.0269 143908.11 1.3942094 302.03079 4910.8154 2129.4606 0 0 31714.733 -30182.453 -320.88394 -277751.15 -269178.6 9114.601 3004900 3004900 -1673.5607 143908.11 1.3942094 301.81696 4748.1396 1976.8254 0 0 31539.002 -29878.701 -320.88394 -277734.61 -269349.35 9108.1479 3005000 3005000 -2668.2683 143908.11 1.3942094 294.58916 4978.1333 1994.2866 0 0 31325.29 -29733.988 -320.88394 -277757.06 -269193.33 8890.0296 3005100 3005100 -1701.778 143908.11 1.3942094 298.41081 4786.2686 2082.7262 0 0 31466.121 -29798.616 -320.88394 -277749.94 -269213.44 9005.3581 3005200 3005200 -2058.9773 143908.11 1.3942094 301.93169 4900.291 2127.5754 0 0 31673.925 -30155.571 -320.88394 -277742.95 -269196.73 9111.6102 3005300 3005300 -1575.0792 143908.11 1.3942094 301.20341 4798.7993 2076.4468 0 0 31469.49 -29798.699 -320.88394 -277719.22 -269173.18 9089.6325 3005400 3005400 -2199.136 143908.11 1.3942094 298.41947 5043.8873 2041.8665 0 0 31700.968 -30252.388 -320.88394 -277744.91 -269210.58 9005.6193 3005500 3005500 -1728.2467 143908.11 1.3942094 297.354 4913.2501 2116.8786 0 0 31674.792 -30264.259 -320.88394 -277737.91 -269297.25 8973.466 3005600 3005600 -1752.8641 143908.11 1.3942094 298.80141 4841.6777 2044.608 0 0 31532.77 -29995.447 -320.88394 -277734.91 -269311.3 9017.1456 3005700 3005700 -1863.3065 143908.11 1.3942094 299.79735 4938.7084 2043.0705 0 0 31620.036 -30128.906 -320.88394 -277725.87 -269252.96 9047.2007 3005800 3005800 -1444.6681 143908.11 1.3942094 298.70569 4988.1521 2090.9952 0 0 31907.767 -30410.496 -320.88394 -277735.36 -269158.94 9014.2569 3005900 3005900 -1560.3953 143908.11 1.3942094 298.9455 5013.0761 2048.8994 0 0 31808.178 -30312.423 -320.88394 -277736.59 -269178.86 9021.4939 3006000 3006000 -1696.3594 143908.11 1.3942094 298.06431 4867.0673 2114.7812 0 0 31579.615 -30048.783 -320.88394 -277748.27 -269235.59 8994.9017 3006100 3006100 -2256.886 143908.11 1.3942094 294.02846 5047.6147 2074.9919 0 0 31730.519 -30314.144 -320.88394 -277750.69 -269211.71 8873.1089 3006200 3006200 -2280.4672 143908.11 1.3942094 296.25946 4980.2166 2072.1532 0 0 31549.356 -30097.77 -320.88394 -277728.84 -269224.88 8940.4352 3006300 3006300 -1707.099 143908.11 1.3942094 299.31499 4995.7094 2102.0364 0 0 31764.255 -30289.118 -320.88394 -277743.78 -269170.89 9032.6443 3006400 3006400 -1128.4385 143908.11 1.3942094 299.99122 4860.0213 2134.3897 0 0 31839.397 -30246.141 -320.88394 -277743.19 -269155.52 9053.0513 3006500 3006500 -1466.7043 143908.11 1.3942094 299.9512 4912.3996 2211.8767 0 0 31757.07 -30380.797 -320.88394 -277734.84 -269234.29 9051.8435 3006600 3006600 -1856.9113 143908.11 1.3942094 298.08816 4865.7682 2080.2661 0 0 31569.361 -30004.626 -320.88394 -277747.27 -269236.5 8995.6214 3006700 3006700 -1859.949 143908.11 1.3942094 298.21195 4882.8939 2134.6613 0 0 31683.311 -30187.637 -320.88394 -277741.78 -269228.56 8999.3571 3006800 3006800 -1562.8261 143908.11 1.3942094 295.97482 4836.7651 2113.3702 0 0 31516.126 -29860.104 -320.88394 -277745.26 -269139.11 8931.8454 3006900 3006900 -2036.636 143908.11 1.3942094 298.30348 4952.3386 2046.3771 0 0 31441.654 -29800.231 -320.88394 -277742.4 -269102.26 9002.1192 3007000 3007000 -1639.7656 143908.11 1.3942094 297.78718 5034.7222 2054.6945 0 0 31549.815 -29877.31 -320.88394 -277742.78 -268980.86 8986.5385 3007100 3007100 -1803.5293 143908.11 1.3942094 302.70162 4909.7629 2090.9579 0 0 31473.688 -29885.731 -320.88394 -277733.04 -269144.36 9134.8449 3007200 3007200 -2489.888 143908.11 1.3942094 297.11697 5076.8912 2100.1448 0 0 31402.566 -30026.047 -320.88394 -277749.9 -269196.35 8966.3131 3007300 3007300 -864.12859 143908.11 1.3942094 297.37065 4765.3544 2033.2683 0 0 31613.91 -29908.844 -320.88394 -277762.92 -269259.23 8973.9686 3007400 3007400 -2312.1203 143908.11 1.3942094 296.62171 5015.8962 2019.7366 0 0 31526.407 -30023.793 -320.88394 -277731.53 -269193.28 8951.3672 3007500 3007500 -1488.6985 143908.11 1.3942094 303.99749 4916.4698 2092.362 0 0 31549.664 -30135.123 -320.88394 -277747.6 -269324.23 9173.9514 3007600 3007600 -1408.3337 143908.11 1.3942094 297.57607 4905.5236 2143.5367 0 0 31533.356 -29826.577 -320.88394 -277752.23 -268996.39 8980.1675 3007700 3007700 -2232.2955 143908.11 1.3942094 302.31973 4987.5001 2112.9626 0 0 31411.069 -29812.033 -320.88394 -277750.48 -269050.98 9123.3203 3007800 3007800 -2403.6164 143908.11 1.3942094 299.59954 5027.9565 1996.368 0 0 31486.503 -29898.079 -320.88394 -277740.05 -269127.3 9041.2314 3007900 3007900 -2076.6834 143908.11 1.3942094 297.14251 5093.1656 2096.0237 0 0 31655.77 -30202.306 -320.88394 -277758.3 -269115.65 8967.0836 3008000 3008000 -1909.7687 143908.11 1.3942094 300.96181 5015.3569 2071.1491 0 0 31637.815 -30242.307 -320.88394 -277747.78 -269265.76 9082.3414 3008100 3008100 -1402.5654 143908.11 1.3942094 298.32681 4888.9951 2026.2861 0 0 31521.128 -29995.065 -320.88394 -277742.59 -269301.24 9002.8233 3008200 3008200 -2157.6841 143908.11 1.3942094 295.68898 5057.5187 2085.4785 0 0 31539.121 -30216.993 -320.88394 -277741.36 -269276.23 8923.2194 3008300 3008300 -1419.6685 143908.11 1.3942094 296.9126 4906.7494 2090.9125 0 0 31745.767 -30243.817 -320.88394 -277742.81 -269243.2 8960.1455 3008400 3008400 -1493.9402 143908.11 1.3942094 299.438 5036.7614 2185.521 0 0 31777.889 -30375.07 -320.88394 -277757.58 -269132.48 9036.3564 3008500 3008500 -1357.2991 143908.11 1.3942094 298.87932 4965.251 2116.2145 0 0 31596.564 -30041.106 -320.88394 -277746.11 -269109.19 9019.4967 3008600 3008600 -1835.7906 143908.11 1.3942094 302.02738 4983.8832 2002.2414 0 0 31677.399 -30190.924 -320.88394 -277759.53 -269286.93 9114.4978 3008700 3008700 -1138.3108 143908.11 1.3942094 297.10163 4908.3445 2015.2943 0 0 31605.324 -30057.612 -320.88394 -277754.51 -269283.16 8965.85 3008800 3008800 -1735.6362 143908.11 1.3942094 296.84472 5010.7588 2115.5546 0 0 31696.984 -30316.84 -320.88394 -277756.42 -269249.96 8958.097 3008900 3008900 -1644.5969 143908.11 1.3942094 301.71225 4806.0248 2108.7212 0 0 31462.49 -29954.764 -320.88394 -277758.51 -269336.04 9104.9881 3009000 3009000 -1134.8981 143908.11 1.3942094 297.36016 4816.7825 2040.7267 0 0 31745.056 -30029.228 -320.88394 -277736.52 -269163.18 8973.6521 3009100 3009100 -856.88225 143908.11 1.3942094 299.74179 4931.372 2132.4803 0 0 31852.94 -30240.872 -320.88394 -277754 -269078.07 9045.524 3009200 3009200 -1510.621 143908.11 1.3942094 299.6352 4877.2474 2123.7456 0 0 31524.736 -29763.681 -320.88394 -277741.89 -268979.84 9042.3075 3009300 3009300 -1364.4773 143908.11 1.3942094 305.05252 4864.9409 2090.7694 0 0 31607.237 -30114.779 -320.88394 -277746.66 -269298.49 9205.7897 3009400 3009400 -1377.0383 143908.11 1.3942094 298.95567 4870.8555 2051.2238 0 0 31768.353 -30184.456 -320.88394 -277747.79 -269241.81 9021.8008 3009500 3009500 -1646.8654 143908.11 1.3942094 295.91534 4950.1921 2036.8418 0 0 31590.042 -30037.733 -320.88394 -277750.48 -269211.14 8930.0505 3009600 3009600 -2164.284 143908.11 1.3942094 295.02055 5073.9202 2160.6638 0 0 31658.029 -30316.975 -320.88394 -277738.41 -269162.78 8903.0477 3009700 3009700 -2193.4385 143908.11 1.3942094 300.78745 5038.5791 2013.6862 0 0 31638.986 -30202.093 -320.88394 -277755.06 -269265.9 9077.0797 3009800 3009800 -1343.1335 143908.11 1.3942094 298.25268 4889.8767 2155.8974 0 0 31666.914 -30103.363 -320.88394 -277746.42 -269137.09 9000.5861 3009900 3009900 -1771.2335 143908.11 1.3942094 301.13323 4912.9294 2064.3137 0 0 31619.995 -30055.494 -320.88394 -277744.01 -269202.27 9087.5144 3010000 3010000 -1742.858 143908.11 1.3942094 300.7095 4904.7475 2070.4024 0 0 31347.864 -29843.185 -320.88394 -277758.14 -269278.31 9074.7274 Loop time of 412.291 on 32 procs for 10000 steps with 10381 atoms Performance: 2.096 ns/day, 11.453 hours/ns, 24.255 timesteps/s 98.8% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4708 | 30.677 | 43.856 | 259.0 | 7.44 Bond | 0.0081811 | 0.13569 | 0.20239 | 19.6 | 0.03 Kspace | 18.263 | 31.139 | 54.71 | 250.9 | 7.55 Neigh | 4.3486 | 4.3585 | 4.3714 | 0.3 | 1.06 Comm | 3.8735 | 4.6134 | 5.001 | 13.4 | 1.12 Output | 0.016604 | 0.016786 | 0.018058 | 0.2 | 0.00 Modify | 340.5 | 340.96 | 342.45 | 3.4 | 82.70 Other | | 0.3934 | | | 0.10 Nlocal: 324.406 ave 422 max 128 min Histogram: 8 0 0 0 0 0 0 5 8 11 Nghost: 6031.53 ave 7515 max 3905 min Histogram: 8 0 0 4 4 0 0 0 4 12 Neighs: 148454 ave 222027 max 27084 min Histogram: 8 0 0 0 0 3 2 3 7 9 FullNghs: 296908 ave 433966 max 54035 min Histogram: 8 0 0 0 0 0 4 4 3 13 Total # of neighbors = 9501046 Ave neighs/atom = 915.23418 Ave special neighs/atom = 1.6595704 Neighbor list builds = 504 Dangerous builds = 0 unfix 1 unfix ad1 unfix ad2 unfix ad3 unfix ad4 unfix ad5 unfix ad6 Total wall time: 8:05:25