units metal # boundary p p p# atom_style full # read_data data.data.nve-balance1 Reading data file ... orthogonal box = (0 0 0) to (29.893 30.2007 170) 2 by 2 by 8 MPI processor grid reading atoms ... 11892 atoms reading velocities ... 11892 velocities scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 11 = max dihedrals/atom reading bonds ... 7598 bonds reading angles ... 13362 angles reading dihedrals ... 16768 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 7 = max # of 1-3 neighbors 14 = max # of 1-4 neighbors 16 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.534 seconds ### include "group1.def" group Bmim type 13:24 6550 atoms in group Bmim group BF4 type 25 26 1310 atoms in group BF4 group wall type 3 12 672 atoms in group wall group EL type 1 336 atoms in group EL group ER type 2 336 atoms in group ER group hot type 4 336 atoms in group hot group cold type 11 336 atoms in group cold group ils type 13:26 7860 atoms in group ils group mobile type 1 2 4 5 6 7 8 9 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 10958 atoms in group mobile group gra type 1 2 4 5 6 7 8 9 10 11 3360 atoms in group gra group atomH type 17 19 20 23 3930 atoms in group atomH group atomnoH type 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 21 22 24 25 26 7962 atoms in group atomnoH region bulk block INF INF INF INF 60 80 units box group bulk region bulk 1686 atoms in group bulk group pot type 1 2 13 14 15 16 17 19 20 21 22 23 24 25 26 8270 atoms in group pot include "BmimBF4-metal-smooth_coul_long.ff" pair_style coul/long 12.0 #pair_coeff * * coul/long pair_coeff * * bond_style harmonic# ############ bond_coeff 1 20.6870875 1.315000 # CR-NA bond_coeff 2 18.52095458 1.378000 # CW-NA bond_coeff 3 22.55265653 1.341000 # CW-CW bond_coeff 4 14.61362395 1.466000 # NA-CT bond_coeff 5 14.74317736 1.080000 # CR-HA bond_coeff 6 14.74317736 1.080000 # CW-HA bond_coeff 7 14.74317736 1.090000 # HC-CT bond_coeff 8 11.61834924 1.529000 # CT-CT bond_coeff 9 16.764210439 1.394000 # B-F ## angle_style harmonic# angle_coeff 1 3.035695352 126.400000 # CR-NA-CT angle_coeff 2 3.035695352 108.000000 # CW-NA-CR angle_coeff 3 3.035695352 125.600000 # CW-NA-CT angle_coeff 4 3.035695352 109.800000 # NA-CR-NA angle_coeff 5 1.517847676 125.100000 # NA-CR-HA angle_coeff 6 3.035695352 107.100000 # NA-CW-CW angle_coeff 7 1.517847676 122.000000 # NA-CW-HA angle_coeff 8 1.517847676 130.900000 # CW-CW-HA angle_coeff 9 1.626154324 110.700000 # NA-CT-HC angle_coeff 10 1.430787797 107.800000 # HC-CT-HC angle_coeff 11 2.530437062 112.700000 # NA-CT-CT angle_coeff 12 1.626154324 110.700000 # CT-CT-HC angle_coeff 13 2.530437062 109.500000 # CT-CT-CT angle_coeff 14 3.4694401454 109.500000 # F-B-F dihedral_style opls dihedral_coeff 1 0 0 0.201688755 0 # CT-NA-CR-NA dihedral_coeff 2 0 0 0.201688755 0 # CW-NA-CR-NA dihedral_coeff 3 0 0 0.201688755 0 # CT-NA-CR-HA dihedral_coeff 4 0 0 0.201688755 0 # CW-NA-CR-HA dihedral_coeff 5 0 0 0.130092346 0 # CR-NA-CW-CW dihedral_coeff 6 0 0 0.130092346 0 # CT-NA-CW-CW dihedral_coeff 7 0 0 0.130092346 0 # CR-NA-CW-HA dihedral_coeff 8 0 0 0.130092346 0 # CT-NA-CW-HA dihedral_coeff 9 0 0 0.466184968 0 # NA-CW-CW-HA dihedral_coeff 10 0 0 0.466184968 0 # HA-CW-CW-HA dihedral_coeff 11 0 0 0.466184968 0 # NA-CW-CW-NA dihedral_coeff 12 0 0 0 0 # CR-NA-CT-HC dihedral_coeff 13 0 0 0 0.005379058 # CW-NA-CT-HC dihedral_coeff 14 -0.054610382 0 0 0 # CR-NA-CT-CT dihedral_coeff 15 -0.074140842 0.063288409 0.008228211 0 # CW-NA-CT-CT dihedral_coeff 16 -0.077521639 0.032794633 -0.012464061 0 # NA-CT-CT-CT dihedral_coeff 17 0 0 0 0.013009235 # CT-CT-CT-HC dihedral_coeff 18 0 0 0 0.003803683 # NA-CT-CT-HC dihedral_coeff 19 0 0 0 0.013009235 # HC-CT-CT-HC dihedral_coeff 20 0 0.05637335 -0.002168206 0.008672823 # CT-CT-CT-CT dihedral_coeff 21 0 0 0.086728231 0 # CR-CW-NA-CT dihedral_coeff 22 0 0 0.095401054 0 # NA-NA-CR-HA dihedral_coeff 23 0 0 0.095401054 0 # NA-CW-CW-HA include "charge.def" set type 1 charge 0.00 # EL Setting atom values ... 336 settings made for charge set type 2 charge 0.00 # ER Setting atom values ... 336 settings made for charge set type 3 charge 0.00 Setting atom values ... 336 settings made for charge set type 4 charge 0.00 Setting atom values ... 336 settings made for charge set type 5 charge 0.00 Setting atom values ... 336 settings made for charge set type 6 charge 0.00 Setting atom values ... 336 settings made for charge set type 7 charge 0.00 Setting atom values ... 336 settings made for charge set type 8 charge 0.00 Setting atom values ... 336 settings made for charge set type 9 charge 0.00 Setting atom values ... 336 settings made for charge set type 10 charge 0.00 Setting atom values ... 336 settings made for charge set type 11 charge 0.00 Setting atom values ... 336 settings made for charge set type 12 charge 0.00 Setting atom values ... 336 settings made for charge set type 13 charge 0.1500 #NA Setting atom values ... 524 settings made for charge set type 14 charge -0.1100 #CR Setting atom values ... 262 settings made for charge set type 15 charge -0.1300 #CW Setting atom values ... 524 settings made for charge set type 16 charge -0.1700 #C1 Setting atom values ... 262 settings made for charge set type 17 charge 0.2100 #HCR Setting atom values ... 262 settings made for charge set type 18 charge -0.1700 #C1A Setting atom values ... 262 settings made for charge set type 19 charge 0.2100 #HCW Setting atom values ... 524 settings made for charge set type 20 charge 0.1300 #H1 Setting atom values ... 1310 settings made for charge set type 21 charge 0.0100 #C2 Setting atom values ... 262 settings made for charge set type 22 charge -0.1200 #CS Setting atom values ... 262 settings made for charge set type 23 charge 0.0600 #HC Setting atom values ... 1834 settings made for charge set type 24 charge -0.1800 #CT Setting atom values ... 262 settings made for charge set type 25 charge 0.96 # B Setting atom values ... 262 settings made for charge set type 26 charge -0.49 # FB Setting atom values ... 1048 settings made for charge #set type #set type #set type #set type ### fix slabed1 wall setforce 0.0 0.0 0.0 velocity wall set 0.0 0.0 0.0 fix SHAKE ils shake 0.0001 20 0 b 5 6 7 Finding SHAKE clusters ... 786 = # of size 2 clusters 786 = # of size 3 clusters 524 = # of size 4 clusters 0 = # of frozen angles find clusters CPU = 0.001 seconds ###### ############## kspace_style pppm/electrode 1.0e-6 # fix cpm EL electrode/conp 0.0 1.805 couple ER 0.0 algo cg 1e-6 symm on ffield on etypes on 672 atoms in group conp_group variable q atom q compute qleft EL reduce sum v_q # compute qright ER reduce sum v_q compute qbulk bulk reduce sum v_q compute temphot hot temp compute tempcold cold temp compute pe all pe/atom variable potential atom c_pe/(v_q+1e-99) compute peleft EL reduce sum c_pe # compute peleright ER reduce sum c_pe # compute pleft EL reduce sum v_potential # compute pright ER reduce sum v_potential compute pbulk bulk reduce sum v_potential # variable pleft1 equal c_peleft/c_qleft variable pright1 equal c_peleright/c_qright variable pbulk1 equal c_pleft/c_qbulk compute pos all chunk/atom bin/1d z 0 0.1 bound z 0.0 130 units box ####Heat Flux_atom compute start ##Pe Ke Density ####### fix posdat pot ave/chunk 500 14000 7000000 pos v_potential file z_potential.dat fix atm all ave/atom 500 14000 7000000 x y z v_potential v_q ####Heat Flux_atom compute end thermo_style custom step time temp c_temphot c_tempcold etotal c_qleft c_qright c_peleft c_peleright c_pleft c_pright c_pbulk v_pleft1 v_pright1 v_pbulk1# thermo_modify flush yes thermo 100 # dump atm_dump all custom 7000000 dump_atom.lammpstrj id f_atm[1] f_atm[2] f_atm[3] f_atm[4] f_atm[5] rerun mydump-nve.lammpstrj dump x y z vx vy vz q CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - kspace_style pppm/electrode command: @article{Ahrens2021, author = {Ahrens-Iwers, Ludwig J.V. and Mei{\ss}ner, Robert H.}, doi = {10.1063/5.0063381}, title = {{Constant potential simulations on a mesh}}, journal = {Journal of Chemical Physics}, year = {2021} volume = {155}, pages = {104104}, } - fix electrode command: @article{Ahrens2022 author = {Ahrens-Iwers, Ludwig J.V. and Janssen, Mahijs and Tee, Shern R. and Mei{\ss}ner, Robert H.}, doi = {10.1063/5.0099239}, title = {{ELECTRODE: An electrochemistry package for LAMMPS}}, journal = {The Journal of Chemical Physics}, year = {2022} volume = {157}, pages = {084801}, } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) PPPM/electrode initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:342) G vector (1/distance) = 0.25271377 grid = 25 25 90 stencil order = 5 estimated absolute RMS force accuracy = 1.6825441e-05 estimated relative force accuracy = 1.1684622e-06 using double precision KISS FFT 3d grid and FFT values/proc = 6498 2028 Generated 0 of 325 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 5 25 3 neighbor lists, perpetual/occasional/extra = 3 0 0 (1) pair coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard (2) fix electrode/conp, perpetual, skip from (1) attributes: half, newton on pair build: skip stencil: none bin: none (3) fix electrode/conp, perpetual, skip from (1) attributes: half, newton on pair build: skip stencil: none bin: none WARNING: Inconsistent image flags (../domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 17.82 | 19.61 | 20.12 Mbytes Step Time Temp c_temphot c_tempcold TotEng c_qleft c_qright c_peleft c_peleright c_pleft c_pright c_pbulk v_pleft1 v_pright1 v_pbulk1 0 0 306.99666 365.10417 284.62553 618.75319 -0.17514607 0.17514607 0.0080618686 -0.0034149852 -11.219124 -11.177147 458.87518 -0.046029399 -0.019497926 6.9214306e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 500 0.5 305.52979 374.40029 288.66393 616.99922 -0.1922789 0.1922789 -0.014683047 0.018637182 29.184308 29.249759 250.37966 0.07636328 0.096927858 -1.4603826e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 1000 1 307.56095 384.92677 291.94642 621.27347 -0.15645171 0.15645171 -0.0090324237 0.013299129 23.980186 24.051238 300.88156 0.057732983 0.085004693 -1.3845789e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 1500 1.5 305.15234 382.80683 282.69196 616.53755 -0.10538794 0.10538794 -0.0035207713 0.0078624419 18.218579 18.271413 314.84994 0.033407726 0.074604762 -1.1239615e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 2000 2 308.55289 380.5648 299.54504 620.96159 -0.14728858 0.14728858 0.0014251351 0.0029723964 1.7445935 1.7661461 454.81638 -0.0096758018 0.020180766 -6.4401234e+13 WARNING: Inconsistent image flags (../domain.cpp:815) 2500 2.5 310.13129 380.40221 303.78315 622.55093 -0.14024028 0.14024028 0.016236044 -0.012016496 -33.715485 -33.647664 754.32891 -0.11577305 -0.085685057 1.3557236e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 3000 3 307.69782 380.17857 290.47482 619.58146 -0.13791514 0.13791514 0.0038031475 0.00091707688 -3.1169658 -3.1204717 324.06194 -0.027575997 0.0066495735 1.0026833e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 3500 3.5 306.08886 353.6801 286.35846 615.13963 -0.22180986 0.22180986 0.0028736536 0.0013023261 -1.0766122 -0.99878336 332.79201 -0.012955482 0.0058713627 3.9742871e+13 WARNING: Inconsistent image flags (../domain.cpp:815) 4000 4 308.57179 366.96024 299.92354 618.07073 -0.012190506 0.012190506 0.0022998257 0.001874816 -4.6962277 -4.6899423 548.27895 -0.18865711 0.15379312 2.4034011e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 4500 4.5 305.97879 368.7409 282.95096 619.42268 -0.037589314 0.037589314 0.0021101267 0.0015821144 -2.5973993 -2.6022424 560.26089 -0.056136345 0.042089472 2.3163656e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 5000 5 307.10493 334.77223 302.8993 615.43437 -0.083815708 0.083815708 0.00041997909 0.0032641325 6.1907723 6.2111061 396.85986 -0.0050107444 0.038944162 -3.2325518e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 5500 5.5 307.01278 365.35056 284.17696 617.69691 -0.081839683 0.081839683 -0.0040416961 0.0075757476 23.828546 23.844719 30.043976 0.04938553 0.092568145 -1.2852004e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 6000 6 307.1536 397.47855 310.94539 618.31923 -0.1817477 0.1817477 -0.001835874 0.0061143442 7.0018664 7.0738381 324.59991 0.010101223 0.033641935 -3.4275656e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 6500 6.5 308.10407 387.10356 292.49124 620.39652 -0.18800515 0.18800515 0.0040855574 0.000427604 -3.1899533 -3.1249808 471.9801 -0.021731093 0.0022744271 1.9545949e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 7000 7 306.13939 368.51067 295.6606 617.55674 -0.15970977 0.15970977 0.00088167226 0.0035885915 2.8046629 2.8842015 310.67562 -0.0055204655 0.022469455 -2.8706997e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 7500 7.5 310.66058 407.72923 291.58184 620.28734 -0.20548079 0.20548079 -0.0079332875 0.012103268 15.932612 16.01356 284.37272 0.038608415 0.058902191 -9.9658481e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 8000 8 305.15254 367.35772 268.13249 616.18259 -0.15079606 0.15079606 -0.0015082815 0.0050628077 7.5754418 7.6428357 426.7751 0.010002128 0.033573873 -5.0920533e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 8500 8.5 305.61542 351.79572 290.98802 619.67997 -0.051452736 0.051452736 0.0013239799 0.0032849351 5.5572413 5.5735033 346.77736 -0.025731963 0.06384374 -2.9101848e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 9000 9 307.42204 369.41543 311.53346 617.97304 -0.10690306 0.10690306 0.01642352 -0.012194675 -45.232582 -45.179082 768.76227 -0.15363002 -0.11407227 4.62976e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 9500 9.5 310.87941 389.88316 299.0795 619.51135 -0.045586496 0.045586496 0.0034903222 0.00051132213 -10.581325 -10.579045 518.8217 -0.076564826 0.011216526 5.7414519e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 10000 10 306.47209 381.1553 315.34722 617.62393 -0.081782175 0.081782175 -0.0007527366 0.004513013 9.8977824 9.9239413 502.86789 0.0092041645 0.055183333 -1.3110485e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 10500 10.5 308.3236 361.00491 294.28002 620.6181 -0.16568516 0.16568516 0.0052990977 -0.00082017583 -5.8599917 -5.8401729 276.06045 -0.031982936 -0.004950207 3.9986449e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 11000 11 305.39795 354.2111 284.23293 618.28424 -0.098222048 0.098222048 0.0025563134 0.0014140973 -2.3311271 -2.3197159 527.65777 -0.026025861 0.014396943 1.3123079e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 11500 11.5 307.92153 348.55155 300.90469 618.60992 -0.044885097 0.044885097 0.003420667 0.00091105142 -7.9177317 -7.9114833 838.70103 -0.076209415 0.020297415 5.943049e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 12000 12 305.44543 369.47435 295.57336 618.21014 -0.18353459 0.18353459 0.0031592472 0.0011520415 -2.1741305 -2.1338481 430.4635 -0.017213361 0.0062769721 9.6467125e+13 WARNING: Inconsistent image flags (../domain.cpp:815) 12500 12.5 307.12341 365.84447 318.2702 619.35727 -0.08445617 0.08445617 0.0064874394 -0.0022294233 -17.348685 -17.290335 562.6637 -0.076814274 -0.0263974 1.8602746e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 13000 13 308.07529 354.18326 318.02057 616.64776 -0.075613189 0.075613189 0.0017578669 0.0024605132 1.2494295 1.2780239 611.24667 -0.023248151 0.032540793 -1.4067326e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 13500 13.5 302.17625 368.21252 316.90016 617.45579 -0.21102327 0.21102327 -0.024382781 0.028390004 41.823734 41.765015 181.99474 0.11554546 0.13453494 -2.069861e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 14000 14 303.45462 396.20841 305.65803 616.72443 -0.13843992 0.13843992 -0.0018610052 0.005427504 8.5439418 8.5679744 519.95347 0.013442692 0.039204762 -5.0629596e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 14500 14.5 308.70943 380.21845 307.80163 619.56398 -0.17444287 0.17444287 -0.0025895913 0.0067118927 8.7149081 8.8056143 351.72648 0.014844925 0.038476165 -5.6069224e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 15000 15 309.64882 375.84101 312.95504 620.29468 -0.18726809 0.18726809 -0.005012643 0.0092291535 12.352372 12.447718 433.6705 0.026767203 0.049283108 -1.1589612e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 15500 15.5 306.67555 369.76792 309.24987 619.7585 -0.093675887 0.093675887 -0.0004167974 0.0046427564 8.9027904 8.9592683 395.11098 0.0044493564 0.049561916 -4.556205e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 16000 16 305.10265 381.80546 309.68903 617.28032 -0.095208582 0.095208582 -0.0052884522 0.0095633269 26.204418 26.208154 219.22698 0.055545961 0.10044606 -1.9346591e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 16500 16.5 307.45185 405.93412 287.23539 621.92294 -0.091104528 0.091104528 0.00013783561 0.0039675629 7.0057672 7.0442279 580.71734 -0.0015129391 0.043549568 -2.6513589e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 17000 17 306.14855 387.91956 288.20766 617.2619 -0.19663274 0.19663274 -0.0072929472 0.011344941 15.628754 15.578334 428.30974 0.037089181 0.057696095 -8.7982065e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 17500 17.5 302.97499 381.89474 289.27177 613.8253 -0.087919273 0.087919273 -0.013244142 0.017137365 56.798245 56.850604 334.92421 0.15063981 0.19492159 -4.4876588e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 18000 18 308.66029 370.03903 286.97627 618.17844 -0.16212565 0.16212565 0.0091212697 -0.0050501778 -14.947286 -14.922009 538.6048 -0.056260499 -0.031149777 9.7560279e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 18500 18.5 307.24155 373.26352 291.10998 619.23194 -0.16249611 0.16249611 -0.015122168 0.019033733 35.30431 35.340992 539.98049 0.093061718 0.11713347 -2.6389457e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 19000 19 306.69462 383.82496 281.39415 617.69778 -0.16504238 0.16504238 -0.0050164089 0.0091748052 14.204799 14.303949 481.4822 0.030394672 0.055590603 -1.1423702e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 19500 19.5 307.17901 387.12739 297.13204 618.99739 -0.15729614 0.15729614 -0.0053799525 0.0092198918 15.855431 15.932545 404.5889 0.034202699 0.058614865 -1.0200931e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 20000 20 304.90935 378.55846 301.39882 617.71375 -0.079516276 0.079516276 -0.0072494968 0.011712479 39.193881 39.229837 259.70549 0.091169974 0.14729662 -4.9031541e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 20500 20.5 309.02874 346.86478 290.54512 616.74003 -0.137309 0.137309 -9.4208815e-06 0.0044149638 4.6487767 4.6627014 472.1446 6.8610807e-05 0.032153491 -2.2512074e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 21000 21 307.58448 383.82385 296.16724 618.43086 -0.17373643 0.17373643 -0.017885226 0.021999447 38.189506 38.331779 196.23734 0.10294459 0.12662541 -2.3887534e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 21500 21.5 302.7795 344.56651 302.33526 615.37808 -0.0099257643 0.0099257643 0.0010459782 0.0032408769 32.071347 32.071481 324.28063 -0.10538012 0.32651157 -1.9518447e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 22000 22 308.88977 365.87732 313.77442 619.66676 0.00086112717 -0.00086112717 0.0016752078 0.002097236 7.6677768 7.6676343 339.19617 1.9453663 -2.4354545 -6.005669e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 22500 22.5 304.72606 352.71786 286.11228 613.04618 -0.1226305 0.1226305 0.0026978307 0.0012637478 -2.2039516 -2.170332 365.19999 -0.021999671 0.01030533 1.0788821e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 23000 23 304.71406 380.86373 270.21607 617.23421 -0.020960878 0.020960878 0.0045009457 -0.00019609544 -36.274774 -36.270357 778.47832 -0.21473078 -0.0093553064 1.7379475e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 23500 23.5 305.75745 369.6809 287.25516 613.27739 -0.085417868 0.085417868 0.0094611205 -0.0046750588 -28.307885 -28.287025 639.06202 -0.11076278 -0.054731626 2.6559871e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 24000 24 306.08531 369.24089 292.38053 616.84442 -0.042997057 0.042997057 0.0037597221 0.00096668187 -13.072736 -13.03998 654.57972 -0.087441382 0.022482512 1.1321994e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 24500 24.5 308.26141 381.36696 314.19428 619.10259 -0.077590913 0.077590913 -0.0019105765 0.0064752935 18.344553 18.386767 462.27183 0.024623715 0.083454277 -1.2149489e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 25000 25 305.93558 361.36241 308.59121 615.32606 -0.094681371 0.094681371 0.0025512843 0.0017359987 -1.5432472 -1.5161663 457.28689 -0.026946001 0.018335167 1.510906e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 25500 25.5 306.73731 363.31817 287.31763 617.78584 -0.097828818 0.097828818 0.010644464 -0.0061340997 -27.927863 -27.87269 671.08583 -0.10880704 -0.06270238 3.4937754e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 26000 26 306.97645 390.21687 315.08078 621.22652 -0.066935679 0.066935679 0.0065974977 -0.0018230106 -20.20334 -20.165675 665.99659 -0.098564738 -0.02723526 1.7167501e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 26500 26.5 307.40457 370.90697 293.40897 616.25054 -0.042439387 0.042439387 0.0045947429 -0.00023940038 -16.500001 -16.498471 445.61008 -0.10826601 -0.0056409952 1.708262e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 27000 27 305.78745 396.64793 311.73854 619.7808 -0.04527362 0.04527362 0.0034636032 0.0014614302 -6.595232 -6.5858379 446.57921 -0.076503783 0.03227995 3.1430989e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 27500 27.5 307.81465 388.70225 302.87747 620.9905 -0.05844712 0.05844712 0.0096645943 -0.0050360691 -41.914311 -41.904123 699.22186 -0.16535621 -0.086164538 1.716048e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 28000 28 309.31232 383.72967 290.01328 621.91229 -0.014358291 0.014358291 0.0031463273 0.00082467396 -25.903845 -25.891127 455.68269 -0.21912966 0.057435386 1.2493767e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 28500 28.5 306.43832 375.45905 320.98718 615.13779 -0.060897203 0.060897203 -6.8516976e-05 0.0046519463 13.9859 14.016299 326.16037 0.0011251252 0.076390147 -1.3692803e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 29000 29 308.51066 365.76754 330.43631 616.72131 -0.1090716 0.1090716 0.0040158528 0.00051132784 -5.0667636 -5.0687822 470.22623 -0.036818502 0.0046880017 2.2818675e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 29500 29.5 304.70677 402.59285 316.34747 614.08012 -0.053414608 0.053414608 0.0069649811 -0.0023217453 -28.183203 -28.156806 692.9412 -0.13039469 -0.043466486 1.9231191e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 30000 30 304.55794 383.61438 265.87454 616.83845 -0.057349427 0.057349427 0.00077700781 0.0036948225 8.6081818 8.6213325 380.03383 -0.013548659 0.064426495 -5.8739097e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 30500 30.5 303.91143 381.50896 296.84281 617.33077 -0.058400059 0.058400059 0.0019371618 0.0024917693 1.7763387 1.7937661 568.08622 -0.033170545 0.042667239 -1.1594084e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 31000 31 303.34415 348.83827 311.7782 615.62803 -0.098550683 0.098550683 0.0021777218 0.0021678704 0.73996661 0.75618428 447.67897 -0.022097481 0.021997518 -4.5650868e+13 WARNING: Inconsistent image flags (../domain.cpp:815) 31500 31.5 304.64015 374.14711 296.53191 617.09571 -0.12664024 0.12664024 0.0063725862 -0.0016335555 -9.7075864 -9.6397619 631.92451 -0.05032039 -0.012899182 5.2046527e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 32000 32 302.6338 381.98161 287.71014 613.15632 -0.055826406 0.055826406 0.0096803153 -0.0052332287 -44.773905 -44.757186 834.27032 -0.17340029 -0.093741099 2.6532071e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 32500 32.5 301.60747 383.90984 276.32046 614.93858 -0.092039224 0.092039224 -3.5698603e-05 0.0045687154 6.8354561 6.8598799 309.43327 0.00038786293 0.049638787 -4.2170079e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 33000 33 305.30654 349.94641 284.73658 614.87275 -0.13583741 0.13583741 -0.0077246567 0.012212374 25.55105 25.63146 390.60191 0.05686693 0.089904345 -3.3844618e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 33500 33.5 306.79164 376.58648 293.89971 618.01457 -0.068107393 0.068107393 0.0029396898 0.0010177789 -4.7113524 -4.7053975 502.79814 -0.043162565 0.014943735 2.8673033e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 34000 34 304.33334 353.23482 299.95092 615.36764 -0.067841234 0.067841234 0.0058693421 -0.0020438738 -19.754292 -19.743368 674.23503 -0.086515852 -0.030127308 1.6029806e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 34500 34.5 303.45251 345.20633 294.98911 614.40882 -0.098717457 0.098717457 0.0056297925 -0.0013724189 -12.495321 -12.441258 499.23328 -0.05702935 -0.013902494 8.3990929e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 35000 35 306.80182 370.29971 301.52106 618.67378 0.0068036669 -0.0068036669 0.0023953263 0.0019596505 17.667622 17.669721 241.30886 0.35206402 -0.28802858 -1.5301518e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 35500 35.5 307.66199 370.63475 298.2029 617.52244 0.014348407 -0.014348407 0.0016481524 0.003024761 -9.8240242 -9.8306306 544.45647 0.11486658 -0.21080814 7.90062e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 36000 36 305.14065 419.50054 288.3075 613.99544 0.06626145 -0.06626145 0.0022466539 0.001775183 1.8334443 1.8143651 322.13714 0.033905897 -0.026790585 -1.0518597e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 36500 36.5 309.02166 410.59695 295.75141 620.60298 -0.026901174 0.026901174 0.003522187 0.00048649568 -17.086316 -17.074326 519.53465 -0.13093061 0.018084552 1.2932761e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 37000 37 306.32681 398.5079 323.72099 622.37374 0.10623555 -0.10623555 -0.0039835522 0.0080743311 -19.481988 -19.473317 580.84426 -0.037497355 -0.076004039 2.580561e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 37500 37.5 310.51459 390.2768 312.77279 621.08421 -0.048310788 0.048310788 0.0018994435 0.0025601048 2.7983327 2.813827 454.2084 -0.039317171 0.052992404 -1.9691516e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 38000 38 308.72662 395.28092 322.23469 619.92837 -0.0069638332 0.0069638332 0.0018694474 0.0022064511 -0.71128612 -0.71038046 590.79891 -0.26845092 0.31684434 3.5201625e+13 WARNING: Inconsistent image flags (../domain.cpp:815) 38500 38.5 304.742 372.94543 305.48911 613.45811 0.037693258 -0.037693258 0.0017932579 0.0020878916 0.61827685 0.60439949 479.37438 0.047575029 -0.055391646 -2.900491e+13 WARNING: Inconsistent image flags (../domain.cpp:815) 39000 39 302.20942 378.34122 283.9647 615.39421 -0.044344132 0.044344132 0.0030183745 0.0018538099 -3.6053728 -3.6080261 573.53133 -0.068067057 0.041805077 3.0068807e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 39500 39.5 306.1465 354.44035 312.13837 613.93075 -0.031486675 0.031486675 0.0046663161 0.00017527137 -21.577164 -21.561888 419.82515 -0.14819971 0.0055665253 1.0337756e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 40000 40 305.27466 394.72612 289.36316 614.652 0.0063407299 -0.0063407299 0.0022891279 0.001628557 -0.31461478 -0.31671571 314.68801 0.36101963 -0.25684062 1.9956324e+13 WARNING: Inconsistent image flags (../domain.cpp:815) 40500 40.5 307.05216 390.88793 298.39861 615.74367 -0.035287657 0.035287657 0.00085131032 0.0032423395 12.796006 12.788648 309.12252 -0.024124875 0.091883105 -8.2325837e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 41000 41 306.18409 383.3499 299.44346 616.35172 -0.15053906 0.15053906 -0.0050626283 0.0092596035 15.833186 15.878828 298.13034 0.033629998 0.061509641 -1.5845852e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 41500 41.5 304.82337 348.95537 284.59685 611.53853 0.049934413 -0.049934413 0.0093697013 -0.005030907 47.974694 47.988231 6.8923328 0.18764016 0.1007503 -4.0010891e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 42000 42 307.80263 396.5227 298.69825 616.19281 -0.052972037 0.052972037 0.0015031843 0.0026943768 3.789706 3.794689 448.83085 -0.028376939 0.050864134 -1.8060655e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 42500 42.5 305.55941 357.0098 298.23028 613.18886 -0.034240815 0.034240815 0.0017385648 0.0033026497 9.7544214 9.7746694 249.32354 -0.050774634 0.096453596 -5.5607606e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 43000 43 302.84673 376.36063 287.23896 610.43391 -0.075304484 0.075304484 -0.0073193759 0.011405319 42.395485 42.426426 118.73528 0.097197079 0.15145604 -2.5801661e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 43500 43.5 303.95561 385.11521 285.7756 608.14497 -0.069627312 0.069627312 0.001410446 0.0030434595 4.2256853 4.2502669 538.51676 -0.020257079 0.043710714 -2.0573832e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 44000 44 306.38267 370.48984 312.37831 613.80688 0.010043326 -0.010043326 0.0031267467 0.0010358931 30.520782 30.519439 345.59329 0.31132582 -0.10314244 -2.1146674e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 44500 44.5 304.36555 346.68089 281.26492 613.04334 -0.031779333 0.031779333 -0.00072046037 0.0054909315 32.439218 32.445599 -9.321605 0.02267072 0.17278309 -1.9742331e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 45000 45 303.26456 346.20679 289.06366 611.74014 -0.057116401 0.057116401 0.00026252353 0.0045697716 15.309336 15.32473 341.15512 -0.0045962897 0.080008045 -8.6183901e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 45500 45.5 303.78628 378.89314 286.36222 611.76325 -0.038939328 0.038939328 0.0015211379 0.0032439231 6.6258661 6.6535646 486.60594 -0.039064307 0.083307116 -4.4537684e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 46000 46 302.39051 364.81061 281.64918 610.52967 -0.13989738 0.13989738 -0.0038368453 0.0079409366 14.118683 14.152631 294.57983 0.02742614 0.056762581 -6.2645217e+14 WARNING: Inconsistent image flags (../domain.cpp:815) 46500 46.5 303.36232 351.23808 281.37125 612.34598 -0.17506576 0.17506576 -0.013400815 0.01809079 30.636861 30.71906 173.57892 0.076547323 0.10333711 -1.6328539e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 47000 47 309.05356 368.77805 293.50605 617.78304 -0.13626672 0.13626672 -0.0084194345 0.013057337 26.503325 26.543541 235.5569 0.061786431 0.095821903 -1.2697911e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 47500 47.5 304.73542 384.19768 296.08556 615.71695 -0.087153429 0.087153429 -0.0039605784 0.008344232 24.917732 24.965328 232.35395 0.045443747 0.095741867 -1.9348188e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 48000 48 304.57191 341.82874 306.06264 616.40744 -0.10859526 0.10859526 -0.015583605 0.020005618 54.964019 54.909031 -98.452794 0.1435017 0.18422183 -3.6945662e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 48500 48.5 303.51632 372.28025 290.07286 612.62877 -0.12056873 0.12056873 -0.008359215 0.012513231 29.169942 29.185999 77.835919 0.069331535 0.10378505 -1.2754344e+15 WARNING: Inconsistent image flags (../domain.cpp:815) 49000 49 305.03805 348.67535 293.62584 615.58653 -0.050715306 0.050715306 -0.00032717379 0.0044225957 16.108172 16.135199 218.83942 0.0064511844 0.087204358 -9.4213972e+14 WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (../thermo.cpp:466) 49500 49.5 307.42977 400.59573 297.69058 620.80843 -0.045422081 0.045422081 0.0018724301 0.0026150457 2.6636873 2.6944022 559.60292 -0.041222905 0.057572125 -1.2899119e+14 50000 50 306.0104 378.98829 291.04166 616.79954 -0.059496311 0.059496311 -0.0050068401 0.0092244714 40.666662 40.666737 318.13666 0.084153791 0.15504275 -2.7540807e+15 50500 50.5 305.82315 374.78716 289.56436 615.30259 0.042315301 -0.042315301 0.0062345893 -0.0013391899 26.483403 26.447972 348.29611 0.14733653 0.031647889 -1.45452e+15 51000 51 306.82148 386.71925 303.50415 616.02109 0.039786357 -0.039786357 0.0070533675 -0.0029742024 40.389925 40.386484 109.68903 0.17728106 0.074754327 -1.9559145e+15 51500 51.5 306.20222 393.64672 312.0323 613.46074 -0.066187645 0.066187645 -0.0015194028 0.0056573669 17.554535 17.54591 261.44693 0.022955988 0.085474667 -7.601788e+14 52000 52 304.19869 351.81839 302.38484 615.52682 -0.0065739275 0.0065739275 0.0021317964 0.0022162958 19.475292 19.477282 325.28964 -0.32428049 0.3371342 -8.5154291e+14 52500 52.5 305.15221 369.5957 277.11305 618.94033 -0.13287604 0.13287604 -0.0088047829 0.013551095 29.017976 29.042578 297.01331 0.066263132 0.10198298 -2.3336669e+15 53000 53 305.21913 367.49369 280.01152 616.47153 -0.14601268 0.14601268 -0.0010830921 0.0057281638 8.4820659 8.5212461 309.27749 0.0074177947 0.039230591 -6.3666381e+14 53500 53.5 306.92229 371.78267 281.37884 615.35908 -0.078445751 0.078445751 -0.0072998596 0.01109402 39.752022 39.754557 152.61463 0.093056151 0.14142283 -2.8875354e+15 54000 54 305.30174 369.87974 297.08493 614.25504 -0.15435147 0.15435147 -0.014517389 0.018437437 36.592319 36.649797 199.87327 0.094054098 0.11945099 -3.9237418e+15 54500 54.5 302.82425 360.7094 291.80034 613.51932 -0.18044688 0.18044688 0.0013655489 0.0027970077 1.7273187 1.7389152 335.6981 -0.007567595 0.015500449 -1.7679891e+14 55000 55 305.01508 365.82082 310.30299 615.07905 -0.11285699 0.11285699 0.00051161671 0.0039770282 5.8735264 5.8822002 245.55034 -0.0045333187 0.035239538 -4.8985206e+14 55500 55.5 306.0062 356.64958 279.14674 613.89453 -0.11017929 0.11017929 0.00017898718 0.0044086498 6.069038 6.0989483 483.08999 -0.0016245083 0.040013416 -3.0035733e+14 56000 56 304.5407 357.26604 282.00592 615.56452 -0.20982287 0.20982287 -0.015851835 0.01989043 28.726901 28.781349 398.4565 0.07554865 0.094796289 -2.5367541e+15 56500 56.5 305.73407 357.70574 273.83205 614.29289 -0.14477878 0.14477878 0.010868057 -0.0063956952 -19.216552 -19.159951 572.13594 -0.075066642 -0.044175639 1.0241853e+15 57000 57 307.59443 353.15007 300.33958 616.00961 -0.15270901 0.15270901 -0.0056387937 0.010009825 16.863279 16.936242 539.30455 0.036925089 0.065548357 -1.1506888e+15 57500 57.5 306.21141 362.19694 285.71742 614.86726 -0.17076611 0.17076611 0.012159138 -0.0075696457 -19.006404 -18.995467 538.03848 -0.071203463 -0.044327566 2.0380293e+15 58000 58 308.40147 387.17322 316.44289 618.96474 -0.18826035 0.18826035 -0.0025418994 0.0070816338 8.5748143 8.6326203 425.32051 0.013502043 0.037616172 -5.3265559e+14 58500 58.5 305.12622 368.28801 317.17843 615.06852 -0.17854934 0.17854934 0.010276652 -0.0058121656 -15.283987 -15.26958 462.61016 -0.057556373 -0.032552154 1.2746844e+15 59000 59 307.67754 364.86783 297.86002 613.91684 -0.11918261 0.11918261 -0.0091105503 0.013406503 31.821261 31.866587 371.3977 0.076441944 0.11248708 -2.2047726e+15 59500 59.5 305.00658 374.81603 286.96876 615.69252 -0.17337356 0.17337356 -0.0017223365 0.0059814459 6.5355278 6.6860595 525.74732 0.0099342514 0.034500335 -7.3583501e+14 60000 60 307.42592 402.11692 311.39816 615.4526 -0.14293322 0.14293322 -0.0053797142 0.0093472609 17.184147 17.274019 298.42876 0.037637955 0.065396 -2.3451672e+15 60500 60.5 307.84067 379.85962 307.54268 618.13885 -0.13441344 0.13441344 -0.0125688 0.016897653 37.814059 37.915945 -43.742138 0.093508502 0.12571401 -3.5479038e+15 61000 61 311.66101 396.10361 309.62992 619.74511 -0.20282495 0.20282495 -0.018086287 0.022505133 34.384903 34.463667 56.832467 0.089171906 0.11095841 -3.036389e+15 61500 61.5 306.55692 380.41837 325.22619 614.78743 -0.089368418 0.089368418 -0.0073288501 0.011490054 36.590993 36.619724 335.11545 0.082007159 0.12856952 -2.8412273e+15 62000 62 306.51441 375.66822 313.55816 616.03133 -0.11612833 0.11612833 -0.012406671 0.016976902 43.46449 43.493533 220.41359 0.10683587 0.14619088 -2.4017995e+15 62500 62.5 306.95854 389.16076 292.79131 614.33789 -0.098946531 0.098946531 -0.0073491238 0.011497423 32.316313 32.400387 361.61452 0.074273688 0.11619834 -3.6384934e+15 63000 63 306.24978 377.43521 305.27201 617.50089 -0.10557662 0.10557662 -0.0047106739 0.0085723533 22.410444 22.447894 374.31403 0.044618534 0.081195566 -1.8267451e+15 63500 63.5 306.40158 353.54491 291.45299 613.92395 -0.041011372 0.041011372 0.0010641197 0.0030363967 10.460566 10.469707 608.92927 -0.025946942 0.074037922 -6.9279705e+14 64000 64 304.69433 360.47945 288.70526 614.2878 -0.0481067 0.0481067 0.00016613142 0.0039850057 15.742069 15.74445 397.55645 -0.0034533946 0.082836811 -8.5416841e+14 64500 64.5 306.7163 386.48712 302.74532 616.71456 -0.078026907 0.078026907 0.00096217311 0.0034198722 6.8869371 6.9186858 516.20555 -0.012331299 0.043829396 -6.2032014e+14 65000 65 306.22273 367.99482 303.55059 618.08459 -0.070649298 0.070649298 -0.0074797381 0.012064315 46.596898 46.566961 117.48535 0.10587137 0.1707634 -5.2463443e+15 65500 65.5 303.62143 381.01217 271.17079 612.94679 -0.061934585 0.061934585 -0.0010678319 0.0054194045 17.952548 17.972877 440.81744 0.017241286 0.087502072 -1.1889866e+15 66000 66 308.6221 412.46845 308.54787 619.11801 -0.17965202 0.17965202 -0.0014318763 0.0058901305 7.1995136 7.2659502 346.91063 0.0079702766 0.032786331 -3.7055688e+14 66500 66.5 305.68785 383.09526 290.17202 619.69097 -0.16652051 0.16652051 -0.018967614 0.02403258 43.805721 43.868515 61.839013 0.11390557 0.14432205 -5.4800952e+15 67000 67 308.95062 396.38722 298.01869 619.59924 -0.18049419 0.18049419 -0.012971526 0.017660165 28.906687 28.895797 350.93463 0.071866723 0.097843398 -5.9174611e+15 67500 67.5 310.17546 373.09107 318.53207 622.68978 -0.067041043 0.067041043 0.00047654672 0.0037118931 9.0197395 9.0597665 319.58059 -0.0071082832 0.055367473 -5.4893642e+14 68000 68 308.33635 394.45573 306.31555 620.79377 -0.21868679 0.21868679 -0.00038608035 0.0050440837 3.9285588 3.9859618 350.98169 0.0017654489 0.023065334 -1.8623848e+14 68500 68.5 306.97307 385.52156 298.54746 616.54807 -0.16556192 0.16556192 -0.0051890624 0.009765459 15.466273 15.531972 415.63901 0.031342124 0.058983725 -7.0714619e+14 69000 69 309.6262 336.20309 286.76372 616.78819 -0.1791484 0.1791484 -0.011730694 0.015847416 26.300518 26.313778 319.80074 0.065480316 0.088459713 -1.1121784e+15 69500 69.5 307.37746 368.37757 318.13835 614.98686 -0.12982874 0.12982874 -0.0011326012 0.0054474271 8.8802591 8.9604962 312.01423 0.0087238093 0.041958561 -6.8953675e+14 70000 70 304.69008 368.73783 273.09619 616.73267 -0.20861775 0.20861775 0.0020722446 0.0026400235 0.42501616 0.52388633 449.72478 -0.0099332133 0.012654836 -2.2257007e+13 70500 70.5 308.18342 341.64653 285.80943 618.34657 0.020712106 -0.020712106 0.0030252136 0.0015467334 9.167911 9.1661776 397.22398 0.14606016 -0.074677748 -3.895151e+14 71000 71 308.61188 389.63322 316.73598 616.66127 -0.16591339 0.16591339 -0.0082429073 0.012470221 21.345939 21.406213 231.03094 0.049681988 0.075161025 -9.1555775e+14 71500 71.5 306.60794 381.53787 306.05894 615.7992 -0.094711295 0.094711295 0.00016389128 0.0036821168 5.7592519 5.8067015 628.17302 -0.0017304301 0.038877272 -4.510846e+14 72000 72 309.11458 378.84261 300.05735 622.03905 -0.11062328 0.11062328 -0.005935249 0.010088169 24.730196 24.756082 177.89759 0.053652802 0.091193909 -1.8562484e+15 72500 72.5 307.13911 388.20947 273.92295 620.64436 -0.20057345 0.20057345 -0.012083277 0.016164056 23.430263 23.564105 190.73745 0.060243651 0.080589213 -2.1983443e+15 73000 73 306.06993 367.62744 276.74587 613.42875 -0.15040785 0.15040785 0.010663005 -0.0064203051 -19.269492 -19.194388 549.92996 -0.070893939 -0.04268597 1.8464271e+15 73500 73.5 305.56205 381.18348 270.22978 615.54855 -0.11172134 0.11172134 -0.0063431729 0.010683915 25.716648 25.769224 287.70722 0.056776735 0.095630032 -2.7575592e+15 74000 74 309.20319 376.56864 312.82422 621.29164 -0.085428442 0.085428442 -0.0020425283 0.0065178047 16.699579 16.72143 215.52173 0.023909231 0.076295489 -2.0891172e+15 74500 74.5 304.79896 381.60482 281.47922 615.63162 -0.19844835 0.19844835 -0.022649449 0.026363896 41.657589 41.776866 93.155501 0.11413271 0.13285016 -9.3804552e+15 75000 75 305.10845 342.06311 280.41967 614.69723 -0.078009834 0.078009834 -0.0006057971 0.0049961316 12.602109 12.620994 360.89488 0.0077656505 0.064044895 -1.3513061e+15 75500 75.5 303.95921 362.37484 290.10672 614.88596 -0.20808306 0.20808306 -0.011623157 0.015426589 22.403638 22.440598 335.904 0.055858258 0.074136691 -1.9403273e+15 76000 76 305.18685 343.85387 288.74444 618.74152 -0.16442848 0.16442848 0.00087802202 0.0043737757 4.3098334 4.3877171 309.61037 -0.0053398415 0.026599867 -3.9211645e+14 76500 76.5 304.56748 366.74534 278.99645 615.21881 -0.21723417 0.21723417 0.0075714222 -0.0031826432 -8.1168252 -8.1308642 522.63081 -0.034853735 -0.014650748 6.3025743e+14 77000 77 305.28131 368.06623 285.41541 613.47182 -0.20907154 0.20907154 -0.016400044 0.021150402 30.31943 30.377448 339.21647 0.07844226 0.10116347 -2.2757762e+15 77500 77.5 306.09053 361.82036 286.23319 615.07861 -0.19001036 0.19001036 0.010185081 -0.0056479039 -14.189467 -14.169446 488.29044 -0.053602768 -0.029724189 1.6385559e+15 78000 78 308.04963 401.22672 275.55939 618.71761 -0.22920454 0.22920454 0.0075008541 -0.0027099209 -7.0666997 -7.0717423 529.3013 -0.032725592 -0.011823156 5.5834361e+14 78500 78.5 305.42341 382.06278 290.00262 615.97952 -0.34822624 0.34822624 0.01203014 -0.0071432049 -9.1668005 -9.0207767 480.20565 -0.034546908 -0.020513115 8.6007499e+14 79000 79 305.12435 401.31774 293.71967 619.36167 -0.33384753 0.33384753 0.0090609264 -0.0046993863 -6.8797715 -6.805687 568.68992 -0.027140912 -0.014076445 4.3032967e+14 79500 79.5 304.03973 354.54298 277.53786 614.92697 -0.21684563 0.21684563 -0.014621496 0.019262312 26.692687 26.780213 211.74239 0.067428132 0.088829607 -3.7566617e+15 80000 80 306.6423 381.85957 278.43698 616.51676 -0.18754097 0.18754097 -0.01547614 0.019817882 32.166428 32.133826 159.8333 0.082521379 0.10567228 -2.1949199e+15 80500 80.5 308.76321 373.96884 299.06433 616.51181 -0.15151351 0.15151351 -0.0033824842 0.0079508716 13.232744 13.276338 184.57974 0.022324638 0.052476322 -1.0641961e+15 81000 81 306.37919 374.28087 295.88206 618.06653 -0.089079964 0.089079964 0.00017250532 0.0045002502 10.474844 10.487919 293.22075 -0.0019365221 0.050519219 -1.0255327e+15 81500 81.5 307.98461 381.52546 306.21593 620.47393 -0.2470444 0.2470444 -0.034834956 0.039683706 50.711302 50.774936 23.697653 0.14100686 0.1606339 -5.709585e+15 82000 82 303.93343 375.05648 292.35764 617.361 -0.11109264 0.11109264 -0.006630594 0.011565229 28.37163 28.405909 278.88353 0.059685268 0.10410437 -2.8394325e+15 82500 82.5 309.12191 381.77587 289.32574 619.8735 -0.10341683 0.10341683 -0.00032268725 0.0051291947 10.183575 10.187337 374.30245 0.0031202585 0.049597291 -5.8054105e+14 83000 83 308.84766 384.34175 310.44756 615.7392 -0.057939895 0.057939895 -0.00056995506 0.0051365493 18.686696 18.705592 201.0262 0.0098370054 0.088653066 -1.6184115e+15 83500 83.5 305.7317 386.09504 307.52185 616.42567 -0.082618649 0.082618649 -0.0029311439 0.0078177077 24.016167 24.016902 351.62965 0.035477993 0.094624007 -3.4890065e+15 84000 84 304.67401 368.69083 283.46221 618.36237 -0.11531947 0.11531947 0.0016784723 0.0022719645 0.22288038 0.28037158 477.19239 -0.014554978 0.019701482 -1.9681647e+13 84500 84.5 310.01971 379.20905 284.12888 620.82403 -0.13828399 0.13828399 0.0019620799 0.0023821792 0.77497044 0.77208436 286.27563 -0.014188771 0.017226717 -1.4245537e+14 85000 85 307.9577 339.66262 285.1915 616.41044 -0.21232056 0.21232056 -0.019661678 0.024014171 34.79622 34.927252 274.16237 0.092603741 0.11310337 -2.6787734e+15 85500 85.5 309.31932 370.44641 273.0172 617.78037 -0.13130409 0.13130409 -0.004306453 0.0094635795 17.584927 17.650978 249.41527 0.032797553 0.072073758 -1.7598993e+15 86000 86 305.84802 367.13994 299.11122 615.49913 -0.065730755 0.065730755 -0.0048612154 0.0090486347 35.276063 35.284289 304.70046 0.073956483 0.13766211 -3.0848401e+15 86500 86.5 305.87598 394.61044 284.95127 617.03576 -0.14520905 0.14520905 -0.014141214 0.018358778 38.096914 38.165802 10.186001 0.097385209 0.12642999 -3.1772824e+15 87000 87 305.85658 374.8313 307.01787 614.96274 -0.068154612 0.068154612 0.0015903755 0.0027962071 4.2844751 4.3064839 340.67268 -0.023334818 0.041027408 -2.8375824e+14 87500 87.5 304.52554 375.48217 318.01799 616.24784 -0.15120591 0.15120591 -0.0046197047 0.0086363567 14.746833 14.727712 307.68866 0.030552409 0.05711653 -1.165155e+15 88000 88 305.07142 362.68341 307.67475 613.92288 -0.15438245 0.15438245 -0.011025473 0.014988253 28.207709 28.278686 186.74423 0.071416622 0.09708521 -2.0825611e+15 88500 88.5 306.80115 346.78335 298.70868 617.96816 -0.062208963 0.062208963 -0.0054799231 0.0099964922 43.144639 43.176134 61.793604 0.088088964 0.16069215 -3.4697532e+15 89000 89 307.88943 390.94356 307.93359 617.96851 -0.1120964 0.1120964 0.0028951394 0.0014444298 -1.5155116 -1.5289769 426.09932 -0.02582723 0.012885604 1.7727941e+14 89500 89.5 305.50469 355.47137 328.53211 614.57044 -0.18720035 0.18720035 0.001635903 0.0026179856 0.80968639 0.84258142 520.45478 -0.0087387819 0.01398494 -1.0129176e+14 90000 90 308.81158 363.21275 314.40941 620.00824 -0.078566573 0.078566573 -0.0086042241 0.012572693 45.87943 45.909047 93.911648 0.10951507 0.16002598 -4.0915363e+15 90500 90.5 307.25457 374.89583 279.65778 615.49505 -0.090038445 0.090038445 -0.0048569842 0.0092563091 26.871132 26.9309 208.93486 0.053943448 0.10280396 -3.063717e+15 91000 91 305.365 356.48994 288.39205 617.95364 -0.1027832 0.1027832 -0.0025297597 0.0061054436 14.271582 14.317613 275.53105 0.024612579 0.059401181 -1.1081637e+15 91500 91.5 303.54616 347.71181 281.18323 615.10571 -0.14487075 0.14487075 -0.010461746 0.014695698 29.580391 29.664274 163.81714 0.072214342 0.10144006 -2.081535e+15 92000 92 308.38059 366.18758 289.25956 618.34099 -0.064323116 0.064323116 -0.00062214274 0.0054243015 17.011238 17.007431 304.47673 0.0096721487 0.084328961 -2.0161001e+15 92500 92.5 305.7044 370.46072 273.58011 618.2281 -0.12077079 0.12077079 0.009858185 -0.0053734541 -21.003795 -20.914316 659.06575 -0.081627232 -0.044492996 1.2205507e+15 93000 93 307.50829 386.31391 303.55094 615.71265 -0.095342332 0.095342332 -0.0011130176 0.0047487489 10.734647 10.756691 364.49807 0.011673907 0.04980735 -5.0889004e+14 93500 93.5 306.89385 393.41007 309.32006 617.86984 -0.10559008 0.10559008 0.0035653048 0.00050817028 -4.5046227 -4.4703498 513.02291 -0.033765529 0.0048126708 8.4529238e+14 94000 94 304.45664 407.79863 301.84346 619.34173 -0.16682062 0.16682062 -0.0041035052 0.00787533 12.142447 12.144699 399.01876 0.024598309 0.047208372 -1.2018619e+15 94500 94.5 306.34511 369.57097 320.15051 615.65539 -0.18131554 0.18131554 0.0099567471 -0.0054444966 -14.580393 -14.615008 425.93217 -0.054913921 -0.030027744 5.4720209e+15 95000 95 307.4289 358.41058 294.2803 618.03851 -0.047350573 0.047350573 0.0038307417 0.0005267508 -9.773872 -9.7655726 724.40554 -0.080901696 0.011124486 3.6681339e+15 95500 95.5 308.3063 363.8689 280.95949 620.41463 -0.11670053 0.11670053 0.0013264144 0.0028024138 2.7389664 2.7873853 415.78242 -0.011365968 0.024013719 -2.681567e+14 96000 96 307.07203 383.95517 298.27281 615.82019 -0.075965522 0.075965522 0.0013053428 0.0035238835 5.0260123 5.0555085 476.79199 -0.017183359 0.046387932 -4.2707825e+14 96500 96.5 309.02827 379.35629 289.98095 619.34445 -0.12661794 0.12661794 0.0021832172 0.0014113412 -1.0097711 -0.95524752 583.89572 -0.017242558 0.011146455 1.1369012e+14 97000 97 304.56506 388.07345 283.26799 616.76994 -0.10928042 0.10928042 -9.7755928e-05 0.0051541914 8.6556101 8.710401 496.7601 0.000894542 0.047164819 -3.7482118e+14 97500 97.5 307.36735 377.13844 288.45537 616.94178 -0.22413658 0.22413658 -0.013934602 0.018456008 24.390136 24.523648 146.56128 0.062170138 0.082342685 -3.3285881e+15 98000 98 309.94592 379.15146 288.99996 620.94459 -0.14041577 0.14041577 -0.0039399001 0.0085428075 15.847374 15.902572 290.92498 0.028058815 0.060839373 -2.2303196e+15 98500 98.5 309.01757 391.59618 269.01785 622.73671 -0.069366157 0.069366157 -0.0032273787 0.0077593162 26.745756 26.78486 141.37963 0.046526705 0.11186026 -3.7641305e+15 99000 99 310.14575 383.75052 282.384 618.81087 -0.18587193 0.18587193 -0.0012507869 0.005252783 6.0912971 6.1422118 409.90053 0.0067292944 0.028260227 -1.1927288e+15 99500 99.5 306.93407 407.83199 293.44507 618.57941 -0.2116429 0.2116429 -0.017515507 0.022196749 32.037399 32.143597 212.28224 0.082759718 0.10487831 -1.8438801e+15 100000 100 307.65159 404.61063 293.39525 618.54318 -0.14369733 0.14369733 -0.0021264695 0.0067668534 10.784117 10.840391 290.27754 0.014798253 0.047091016 -1.6604221e+15 100500 100.5 306.89167 370.38568 321.81916 616.58446 -0.16114685 0.16114685 -0.0092048297 0.01311224 23.568165 23.595286 349.60129 0.057120754 0.081368269 -1.7119609e+15 101000 101 305.5013 387.43466 287.39014 615.36715 -0.0983546 0.0983546 -0.0017171103 0.0062299155 14.650645 14.708857 169.88198 0.017458363 0.063341374 -3.2185677e+15 ERROR on proc 0: Variable pbulk1: Divide by 0 in variable formula (../variable.cpp:2183) Last command: rerun mydump-nve.lammpstrj dump x y z vx vy vz q