LAMMPS (27 Jun 2024) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task variable sname index ch4 units electron newton on boundary f f f atom_style electron read_data data.${sname} read_data data.ch4 Reading data file ... orthogonal box = (-500 -500 -500) to (500 500 500) 1 by 2 by 2 MPI processor grid reading atoms ... 15 atoms read_data CPU = 0.001 seconds pair_style eff/cut 100.0 pair_coeff * * comm_modify vel yes compute effTemp all temp/eff compute energies all pair eff/cut variable eke equal c_energies[1] variable epauli equal c_energies[2] variable ecoul equal c_energies[3] variable erres equal c_energies[4] thermo 1 thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres min_style cg compute 1 all property/atom spin eradius erforce dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] dump 2 all custom 10 ch4.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] minimize 0 1e-6 2000 4000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - EFF package: doi:10.1002/jcc.21637 @Article{Jaramillo-Botero11, author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, journal = {J.~Comp.\ Chem.}, year = 2011, volume = 32, number = 3, pages = {497--512} } - Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 @Article{Gissinger24, author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, title = {Type Label Framework for Bonded Force Fields in LAMMPS}, journal = {J. Phys. Chem. B}, year = 2024, volume = 128, number = 13, pages = {3282–-3297} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 3 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 = 102 ghost atom cutoff = 102 binsize = 51, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eff/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes Step TotEng PotEng KinEng v_eke v_epauli v_ecoul v_erres 0 -27.314082 -27.314082 0 24 0.10032353 -51.414406 0 1 -27.499639 -27.499639 0 24.170209 0.10057561 -51.770424 0 2 -27.683396 -27.683396 0 24.345642 0.10089134 -52.129929 0 3 -27.865331 -27.865331 0 24.526355 0.10127324 -52.492959 0 4 -28.045422 -28.045422 0 24.712409 0.10172411 -52.859555 0 5 -28.223645 -28.223645 0 24.903863 0.10224707 -53.229755 0 6 -28.399975 -28.399975 0 25.100779 0.10284557 -53.603599 0 7 -28.574385 -28.574385 0 25.303218 0.10352343 -53.981126 0 8 -28.746849 -28.746849 0 25.511241 0.1042849 -54.362374 0 9 -28.917337 -28.917337 0 25.724911 0.10513471 -54.747383 0 10 -29.085821 -29.085821 0 25.944289 0.10607815 -55.136189 0 11 -29.252272 -29.252272 0 26.169437 0.1071211 -55.52883 0 12 -29.41666 -29.41666 0 26.400414 0.10827014 -55.925344 0 13 -29.578957 -29.578957 0 26.637279 0.10953266 -56.325768 0 14 -29.739132 -29.739132 0 26.880089 0.11091698 -56.730139 0 15 -29.897159 -29.897159 0 27.1289 0.11243247 -57.138491 0 16 -30.05301 -30.05301 0 27.383761 0.11408972 -57.550861 0 17 -30.20666 -30.20666 0 27.644721 0.11590079 -57.967282 0 18 -30.358087 -30.358087 0 27.911822 0.1178794 -58.387788 0 19 -30.507273 -30.507273 0 28.185098 0.12004129 -58.812412 0 20 -30.654201 -30.654201 0 28.46458 0.12240454 -59.241185 0 21 -30.798862 -30.798862 0 28.750284 0.12499011 -59.674136 0 22 -30.941253 -30.941253 0 29.042218 0.12782235 -60.111293 0 23 -31.08138 -31.08138 0 29.340372 0.13092981 -60.552682 0 24 -31.219258 -31.219258 0 29.644719 0.13434614 -60.998324 0 25 -31.354917 -31.354917 0 29.955211 0.13811139 -61.448239 0 26 -31.488402 -31.488402 0 30.271767 0.14227357 -61.902442 0 27 -31.619779 -31.619779 0 30.594272 0.14689089 -62.360942 0 28 -31.749143 -31.749143 0 30.922563 0.15203466 -62.823741 0 29 -31.876621 -31.876621 0 31.256418 0.15779339 -63.290833 0 30 -32.002388 -32.002388 0 31.595534 0.16427855 -63.7622 0 31 -32.126674 -32.126674 0 31.9395 0.1716329 -64.237807 0 32 -32.249794 -32.249794 0 32.287764 0.18004289 -64.717601 0 33 -32.372172 -32.372172 0 32.639566 0.1897578 -65.201496 0 34 -32.494388 -32.494388 0 32.993857 0.20112027 -65.689365 0 35 -32.61725 -32.61725 0 33.349149 0.21461763 -66.181017 0 36 -32.741918 -32.741918 0 33.70327 0.23097319 -66.67616 0 37 -32.870111 -32.870111 0 34.052904 0.2513213 -67.174336 0 38 -33.004523 -33.004523 0 34.392682 0.27757717 -67.674782 0 39 -33.131935 -33.131935 0 34.671357 0.3085598 -68.111851 0 40 -33.247742 -33.247742 0 34.873666 0.34338547 -68.464794 0 41 -33.353579 -33.353579 0 35.007505 0.3823146 -68.743399 0 42 -33.450168 -33.450168 0 35.082159 0.42559662 -68.957924 0 43 -33.487463 -33.487463 0 35.100806 0.45978299 -69.048052 0 44 -33.573735 -33.573735 0 35.124122 0.51063753 -69.208494 0 45 -33.60209 -33.60209 0 35.117954 0.5148355 -69.23488 0 46 -33.656383 -33.656383 0 35.060859 0.57168807 -69.28893 0 47 -33.714086 -33.714086 0 35.02225 0.61018472 -69.346521 0 48 -33.764334 -33.764334 0 34.960457 0.67479504 -69.399586 0 49 -33.802082 -33.802082 0 34.931968 0.70285945 -69.43691 0 50 -33.839357 -33.839357 0 34.858231 0.77475021 -69.472338 0 51 -33.881675 -33.881675 0 34.798579 0.83394304 -69.514196 0 52 -33.907506 -33.907506 0 34.719959 0.91502024 -69.542485 0 53 -33.934648 -33.934648 0 34.676191 0.95978479 -69.570624 0 54 -33.951968 -33.951968 0 34.587871 1.0489261 -69.588765 0 55 -33.963915 -33.963915 0 34.551313 1.0859197 -69.601148 0 56 -33.971882 -33.971882 0 34.455002 1.1819466 -69.608831 0 57 -33.977332 -33.977332 0 34.416578 1.2214162 -69.615326 0 58 -33.979431 -33.979431 0 34.349014 1.2891692 -69.617614 0 59 -33.979959 -33.979959 0 34.352483 1.2850342 -69.617476 0 60 -33.98045 -33.98045 0 34.353377 1.2838283 -69.617655 0 61 -33.981728 -33.981728 0 34.365155 1.2681096 -69.614993 0 62 -33.989551 -33.989551 0 34.395681 1.2265985 -69.611831 0 63 -34.003151 -34.003151 0 34.494255 1.0937696 -69.591175 0 64 -34.003381 -34.003381 0 34.485254 1.0954681 -69.584103 0 65 -34.011587 -34.011587 0 34.21822 1.1471445 -69.376951 0 66 -34.011836 -34.011836 0 34.220124 1.1473585 -69.379319 0 67 -34.015651 -34.015651 0 34.498408 1.1504995 -69.664558 0 68 -34.021434 -34.021434 0 34.837595 1.154702 -70.013731 0 69 -34.023908 -34.023908 0 34.991203 1.160547 -70.175658 0 70 -34.026178 -34.026178 0 35.068116 1.1662748 -70.260569 0 71 -34.030134 -34.030134 0 34.997239 1.1731086 -70.200481 0 72 -34.034788 -34.034788 0 34.711544 1.1773646 -69.923696 0 73 -34.042758 -34.042758 0 34.272474 1.1830198 -69.498252 0 74 -34.046588 -34.046588 0 34.23241 1.182623 -69.46162 0 75 -34.053209 -34.053209 0 33.674423 1.1674901 -68.895122 0 76 -34.054742 -34.054742 0 33.594027 1.1643965 -68.813166 0 77 -34.056349 -34.056349 0 33.279401 1.1421046 -68.477855 0 78 -34.057645 -34.057645 0 33.142957 1.1305596 -68.331161 0 79 -34.061109 -34.061109 0 33.025813 1.0474621 -68.134384 0 80 -34.061571 -34.061571 0 33.040925 1.0374926 -68.139988 0 81 -34.062788 -34.062788 0 33.189634 1.010536 -68.262958 0 82 -34.064159 -34.064159 0 33.427625 0.98060074 -68.472385 0 83 -34.064285 -34.064285 0 33.456778 0.97799623 -68.499059 0 84 -34.064847 -34.064847 0 33.66074 0.97253474 -68.698121 0 85 -34.064966 -34.064966 0 33.700692 0.97211823 -68.737776 0 86 -34.065106 -34.065106 0 33.734346 0.97269776 -68.77215 0 87 -34.066304 -34.066304 0 33.884509 0.98906688 -68.939881 0 88 -34.066624 -34.066624 0 33.911197 0.99399565 -68.971817 0 89 -34.068006 -34.068006 0 33.726788 1.0197741 -68.814568 0 90 -34.068653 -34.068653 0 33.617038 1.0322256 -68.717916 0 91 -34.068987 -34.068987 0 33.546223 1.0385162 -68.653727 0 92 -34.069345 -34.069345 0 33.373713 1.0419572 -68.485015 0 93 -34.069545 -34.069545 0 33.275623 1.0434094 -68.388578 0 94 -34.069668 -34.069668 0 33.224698 1.041571 -68.335937 0 95 -34.069949 -34.069949 0 33.133276 1.0346004 -68.237825 0 96 -34.070619 -34.070619 0 32.942412 1.0171569 -68.030187 0 97 -34.07111 -34.07111 0 32.920064 0.99872631 -67.989901 0 98 -34.072161 -34.072161 0 32.903417 0.9535421 -67.92912 0 99 -34.072721 -34.072721 0 32.930449 0.93926976 -67.94244 0 100 -34.073684 -34.073684 0 33.223604 0.93262071 -68.229909 0 101 -34.073736 -34.073736 0 33.23903 0.93247209 -68.245237 0 102 -34.073766 -34.073766 0 33.245222 0.93293122 -68.251919 0 103 -34.073958 -34.073958 0 33.258196 0.94302189 -68.275175 0 104 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33.126384 0.94718191 -68.148045 0 137 -34.07448 -34.07448 0 33.126817 0.9472191 -68.148515 0 138 -34.07448 -34.07448 0 33.12773 0.94726032 -68.14947 0 139 -34.07448 -34.07448 0 33.127937 0.94726757 -68.149684 0 140 -34.07448 -34.07448 0 33.128371 0.94728034 -68.15013 0 141 -34.07448 -34.07448 0 33.128443 0.94728222 -68.150204 0 142 -34.07448 -34.07448 0 33.128607 0.94728548 -68.150372 0 143 -34.07448 -34.07448 0 33.128732 0.94728807 -68.150499 0 144 -34.07448 -34.07448 0 33.12889 0.94729198 -68.150661 0 145 -34.07448 -34.07448 0 33.128925 0.94729405 -68.150698 0 146 -34.07448 -34.07448 0 33.128959 0.94730407 -68.150743 0 147 -34.07448 -34.07448 0 33.128974 0.94731973 -68.150773 0 148 -34.07448 -34.07448 0 33.128946 0.94733991 -68.150765 0 149 -34.07448 -34.07448 0 33.128916 0.94734746 -68.150743 0 150 -34.07448 -34.07448 0 33.128795 0.94736144 -68.150636 0 151 -34.07448 -34.07448 0 33.12863 0.94737847 -68.150488 0 152 -34.07448 -34.07448 0 33.12861 0.94737895 -68.150469 0 153 -34.07448 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0 170 -34.07448 -34.07448 0 33.128438 0.94732492 -68.150243 0 171 -34.07448 -34.07448 0 33.128433 0.94732283 -68.150236 0 172 -34.07448 -34.07448 0 33.128431 0.94732201 -68.150233 0 173 -34.07448 -34.07448 0 33.128428 0.94732106 -68.150229 0 174 -34.07448 -34.07448 0 33.128422 0.94731945 -68.150221 0 175 -34.07448 -34.07448 0 33.12842 0.94731887 -68.150218 0 176 -34.07448 -34.07448 0 33.128419 0.94731873 -68.150217 0 177 -34.07448 -34.07448 0 33.128418 0.9473185 -68.150216 0 178 -34.07448 -34.07448 0 33.128417 0.94731828 -68.150215 0 179 -34.07448 -34.07448 0 33.128417 0.94731823 -68.150214 0 180 -34.07448 -34.07448 0 33.128416 0.94731809 -68.150214 0 181 -34.07448 -34.07448 0 33.1284 0.94731487 -68.150195 0 182 -34.07448 -34.07448 0 33.128394 0.94731354 -68.150187 0 183 -34.07448 -34.07448 0 33.128389 0.94731244 -68.150181 0 184 -34.07448 -34.07448 0 33.128387 0.94731183 -68.150178 0 185 -34.07448 -34.07448 0 33.128383 0.94731068 -68.150174 0 186 -34.07448 -34.07448 0 33.128381 0.94730996 -68.150171 0 187 -34.07448 -34.07448 0 33.128381 0.94730974 -68.15017 0 188 -34.07448 -34.07448 0 33.12838 0.94730956 -68.150169 0 189 -34.07448 -34.07448 0 33.128377 0.94730859 -68.150166 0 190 -34.07448 -34.07448 0 33.128377 0.94730828 -68.150164 0 191 -34.07448 -34.07448 0 33.128376 0.94730823 -68.150164 0 192 -34.07448 -34.07448 0 33.128376 0.94730802 -68.150163 0 193 -34.07448 -34.07448 0 33.128364 0.94730395 -68.150147 0 194 -34.07448 -34.07448 0 33.128201 0.94724946 -68.14993 0 195 -34.07448 -34.07448 0 33.128043 0.94719676 -68.149719 0 196 -34.07448 -34.07448 0 33.128002 0.94718368 -68.149666 0 197 -34.07448 -34.07448 0 33.127969 0.94717342 -68.149622 0 198 -34.07448 -34.07448 0 33.12793 0.94716154 -68.149571 0 199 -34.07448 -34.07448 0 33.127926 0.94716091 -68.149567 0 200 -34.07448 -34.07448 0 33.127924 0.94716078 -68.149565 0 201 -34.07448 -34.07448 0 33.127921 0.94716084 -68.149561 0 202 -34.07448 -34.07448 0 33.127918 0.94716096 -68.149559 0 203 -34.07448 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1874 -34.07448 -34.07448 0 33.12735 0.94710088 -68.148931 0 1875 -34.07448 -34.07448 0 33.12735 0.94710088 -68.148931 0 1876 -34.07448 -34.07448 0 33.12735 0.94710088 -68.148931 0 1877 -34.07448 -34.07448 0 33.12735 0.94710088 -68.148931 0 1878 -34.07448 -34.07448 0 33.12735 0.94710088 -68.148931 0 1879 -34.07448 -34.07448 0 33.12735 0.94710087 -68.148931 0 1880 -34.07448 -34.07448 0 33.12735 0.94710087 -68.148931 0 1881 -34.07448 -34.07448 0 33.12735 0.94710087 -68.148931 0 1882 -34.07448 -34.07448 0 33.12735 0.94710087 -68.148931 0 1883 -34.07448 -34.07448 0 33.12735 0.94710087 -68.148931 0 1884 -34.07448 -34.07448 0 33.12735 0.94710086 -68.14893 0 1885 -34.07448 -34.07448 0 33.12735 0.94710086 -68.14893 0 1886 -34.07448 -34.07448 0 33.12735 0.94710086 -68.14893 0 1887 -34.07448 -34.07448 0 33.12735 0.94710086 -68.14893 0 1888 -34.07448 -34.07448 0 33.12735 0.94710086 -68.14893 0 1889 -34.07448 -34.07448 0 33.12735 0.94710085 -68.14893 0 1890 -34.07448 -34.07448 0 33.12735 0.94710085 -68.14893 0 1891 -34.07448 -34.07448 0 33.12735 0.94710085 -68.14893 0 1892 -34.07448 -34.07448 0 33.12735 0.94710085 -68.14893 0 1893 -34.07448 -34.07448 0 33.12735 0.94710084 -68.14893 0 1894 -34.07448 -34.07448 0 33.12735 0.94710084 -68.14893 0 1895 -34.07448 -34.07448 0 33.12735 0.94710084 -68.14893 0 1896 -34.07448 -34.07448 0 33.12735 0.94710084 -68.14893 0 1897 -34.07448 -34.07448 0 33.12735 0.94710083 -68.14893 0 1898 -34.07448 -34.07448 0 33.12735 0.94710083 -68.14893 0 1899 -34.07448 -34.07448 0 33.12735 0.94710083 -68.14893 0 1900 -34.07448 -34.07448 0 33.12735 0.94710083 -68.14893 0 1901 -34.07448 -34.07448 0 33.12735 0.94710083 -68.14893 0 1902 -34.07448 -34.07448 0 33.12735 0.94710082 -68.14893 0 1903 -34.07448 -34.07448 0 33.12735 0.94710082 -68.14893 0 1904 -34.07448 -34.07448 0 33.12735 0.94710082 -68.14893 0 1905 -34.07448 -34.07448 0 33.12735 0.94710082 -68.14893 0 1906 -34.07448 -34.07448 0 33.12735 0.94710081 -68.14893 0 1907 -34.07448 -34.07448 0 33.12735 0.94710081 -68.14893 0 1908 -34.07448 -34.07448 0 33.12735 0.94710081 -68.14893 0 1909 -34.07448 -34.07448 0 33.12735 0.94710081 -68.14893 0 1910 -34.07448 -34.07448 0 33.12735 0.9471008 -68.14893 0 1911 -34.07448 -34.07448 0 33.12735 0.9471008 -68.14893 0 1912 -34.07448 -34.07448 0 33.12735 0.9471008 -68.14893 0 1913 -34.07448 -34.07448 0 33.12735 0.9471008 -68.14893 0 1914 -34.07448 -34.07448 0 33.12735 0.9471008 -68.14893 0 1915 -34.07448 -34.07448 0 33.12735 0.94710079 -68.14893 0 1916 -34.07448 -34.07448 0 33.12735 0.94710079 -68.14893 0 1917 -34.07448 -34.07448 0 33.12735 0.94710079 -68.14893 0 1918 -34.07448 -34.07448 0 33.12735 0.94710079 -68.14893 0 1919 -34.07448 -34.07448 0 33.12735 0.94710079 -68.14893 0 1920 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0 1921 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0 1922 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0 1923 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0 1924 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0 1925 -34.07448 -34.07448 0 33.127349 0.94710078 -68.14893 0 1926 -34.07448 -34.07448 0 33.127349 0.94710077 -68.14893 0 1927 -34.07448 -34.07448 0 33.127349 0.94710077 -68.14893 0 1928 -34.07448 -34.07448 0 33.127349 0.94710077 -68.14893 0 1929 -34.07448 -34.07448 0 33.127349 0.94710077 -68.14893 0 1930 -34.07448 -34.07448 0 33.127349 0.94710076 -68.14893 0 1931 -34.07448 -34.07448 0 33.127349 0.94710076 -68.14893 0 1932 -34.07448 -34.07448 0 33.127349 0.94710076 -68.14893 0 1933 -34.07448 -34.07448 0 33.127349 0.94710076 -68.14893 0 1934 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0 1935 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0 1936 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0 1937 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0 1938 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0 1939 -34.07448 -34.07448 0 33.127349 0.94710075 -68.14893 0 1940 -34.07448 -34.07448 0 33.127349 0.94710074 -68.14893 0 1941 -34.07448 -34.07448 0 33.127349 0.94710074 -68.14893 0 1942 -34.07448 -34.07448 0 33.127349 0.94710074 -68.14893 0 1943 -34.07448 -34.07448 0 33.127349 0.94710074 -68.14893 0 1944 -34.07448 -34.07448 0 33.127349 0.94710073 -68.14893 0 1945 -34.07448 -34.07448 0 33.127349 0.94710073 -68.14893 0 1946 -34.07448 -34.07448 0 33.127349 0.94710073 -68.14893 0 1947 -34.07448 -34.07448 0 33.127349 0.94710073 -68.14893 0 1948 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0 1949 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0 1950 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0 1951 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0 1952 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0 1953 -34.07448 -34.07448 0 33.127349 0.94710072 -68.14893 0 1954 -34.07448 -34.07448 0 33.127349 0.94710071 -68.14893 0 1955 -34.07448 -34.07448 0 33.127349 0.94710071 -68.148929 0 1956 -34.07448 -34.07448 0 33.127349 0.94710071 -68.148929 0 1957 -34.07448 -34.07448 0 33.127349 0.94710071 -68.148929 0 1958 -34.07448 -34.07448 0 33.127349 0.9471007 -68.148929 0 1959 -34.07448 -34.07448 0 33.127349 0.9471007 -68.148929 0 1960 -34.07448 -34.07448 0 33.127349 0.9471007 -68.148929 0 1961 -34.07448 -34.07448 0 33.127349 0.9471007 -68.148929 0 1962 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0 1963 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0 1964 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0 1965 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0 1966 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0 1967 -34.07448 -34.07448 0 33.127349 0.94710069 -68.148929 0 1968 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0 1969 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0 1970 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0 1971 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0 1972 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0 1973 -34.07448 -34.07448 0 33.127349 0.94710068 -68.148929 0 1974 -34.07448 -34.07448 0 33.127349 0.94710067 -68.148929 0 1975 -34.07448 -34.07448 0 33.127349 0.94710067 -68.148929 0 1976 -34.07448 -34.07448 0 33.127349 0.94710067 -68.148929 0 1977 -34.07448 -34.07448 0 33.127349 0.94710067 -68.148929 0 1978 -34.07448 -34.07448 0 33.127349 0.94710067 -68.148929 0 1979 -34.07448 -34.07448 0 33.127349 0.94710066 -68.148929 0 1980 -34.07448 -34.07448 0 33.127349 0.94710066 -68.148929 0 1981 -34.07448 -34.07448 0 33.127349 0.94710066 -68.148929 0 1982 -34.07448 -34.07448 0 33.127349 0.94710066 -68.148929 0 1983 -34.07448 -34.07448 0 33.127349 0.94710066 -68.148929 0 1984 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0 1985 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0 1986 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0 1987 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0 1988 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0 1989 -34.07448 -34.07448 0 33.127349 0.94710065 -68.148929 0 1990 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0 1991 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0 1992 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0 1993 -34.07448 -34.07448 0 33.127349 0.94710064 -68.148929 0 1994 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 1995 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 1996 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 1997 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 1998 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 1999 -34.07448 -34.07448 0 33.127349 0.94710063 -68.148929 0 2000 -34.07448 -34.07448 0 33.127349 0.94710062 -68.148929 0 Loop time of 0.0363811 on 4 procs for 2000 steps with 15 atoms 94.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -27.3140820331249 -34.0744796900716 -34.0744796895726 Force two-norm initial, final = 10.728716 0.00075759801 Force max component initial, final = 6.1727999 0.00051554079 Final line search alpha, max atom move = 1 0.00051554079 Iterations, force evaluations = 2000 3946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0035511 | 0.0066605 | 0.009432 | 2.6 | 18.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075843 | 0.010873 | 0.013988 | 2.3 | 29.89 Output | 0.0093178 | 0.010015 | 0.011809 | 1.0 | 27.53 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008833 | | | 24.28 Nlocal: 3.75 ave 6 max 3 min Histogram: 3 0 0 0 0 0 0 0 0 1 Nghost: 11.25 ave 12 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 3 Neighs: 26.25 ave 39 max 12 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 105 Ave neighs/atom = 7 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00