288 lines
32 KiB
Groff
288 lines
32 KiB
Groff
LAMMPS (29 Oct 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
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using 1 OpenMP thread(s) per MPI task
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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dihedral_style opls
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special_bonds lj/coul 0.0 0.0 0.5
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pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
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kspace_style pppm 1.0e-4
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comm_modify vel yes
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read_data data.ethanol
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Reading data file ...
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orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.016930 14.017730 14.085730)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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3000 atoms
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scanning bonds ...
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5 = max bonds/atom
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scanning angles ...
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6 = max angles/atom
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scanning dihedrals ...
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9 = max dihedrals/atom
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reading bonds ...
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2750 bonds
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reading angles ...
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3250 angles
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reading dihedrals ...
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3000 dihedrals
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0.0 0.0 0.5
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special bond factors coul: 0.0 0.0 0.5
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5 = max # of 1-2 neighbors
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6 = max # of 1-3 neighbors
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10 = max # of 1-4 neighbors
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11 = max # of special neighbors
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special bonds CPU = 0.003 seconds
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read_data CPU = 0.062 seconds
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pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
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pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
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pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
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pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
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pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
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pair_coeff 2 2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
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pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
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pair_coeff 2 4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
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pair_coeff 2 5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
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pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
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pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
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pair_coeff 3 5 lj/cut/coul/long 0.000000 0.000000 # H HO
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pair_coeff 4 4 lj/cut/coul/long 0.169996 3.120000 # OH OH
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pair_coeff 4 5 lj/cut/coul/long 0.000000 0.000000 # OH HO
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pair_coeff 5 5 lj/cut/coul/long 0.000000 0.000000 # HO HO
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pair_coeff * 6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
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pair_coeff 1 1 thole 2.051000
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pair_coeff 1 2 thole 1.580265
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pair_coeff 1 4 thole 1.416087
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pair_coeff 1 6 thole 2.051000
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pair_coeff 1 7 thole 1.580265
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pair_coeff 1 8 thole 1.416087
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pair_coeff 2 2 thole 1.217570
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pair_coeff 2 4 thole 1.091074
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pair_coeff 2 6 thole 1.580265
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pair_coeff 2 7 thole 1.217570
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pair_coeff 2 8 thole 1.091074
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pair_coeff 4 4 thole 0.977720
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pair_coeff 4 6 thole 1.416087
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pair_coeff 4 7 thole 1.091074
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pair_coeff 4 8 thole 0.977720
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pair_coeff 6 6 thole 2.051000
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pair_coeff 6 7 thole 1.580265
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pair_coeff 6 8 thole 1.416087
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pair_coeff 7 7 thole 1.217570
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pair_coeff 7 8 thole 1.091074
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pair_coeff 8 8 thole 0.977720
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group gETHANOL molecule 1:250
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3000 atoms in group gETHANOL
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group gATOMS type 1 2 3 4 5
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2250 atoms in group gATOMS
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group gDRUDES type 6 7 8
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750 atoms in group gDRUDES
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neighbor 2.0 bin
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variable vTEMP equal 300.0
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variable vTEMP_D equal 1.0
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variable vPRESS equal 1.0
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velocity gATOMS create ${vTEMP} 12345
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velocity gATOMS create 300 12345
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velocity gDRUDES create ${vTEMP_D} 12345
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velocity gDRUDES create 1 12345
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fix fDRUDE all drude C C N C N D D D
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fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
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250 = # of size 2 clusters
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250 = # of size 3 clusters
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250 = # of size 4 clusters
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0 = # of frozen angles
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find clusters CPU = 0.001 seconds
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fix fNPT all tgnpt/drude temp ${vTEMP} ${vTEMP} 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
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fix fNPT all tgnpt/drude temp 300 ${vTEMP} 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
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fix fNPT all tgnpt/drude temp 300 300 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
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fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso ${vPRESS} ${vPRESS} 1000
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fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso 1 ${vPRESS} 1000
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fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso 1 1 1000
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compute cTEMP all temp/drude
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thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] f_fNPT[1] f_fNPT[2] f_fNPT[3]
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thermo 20
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timestep 0.5
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run 2000
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PPPM initialization ...
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using 12-bit tables for long-range coulomb (src/kspace.cpp:328)
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G vector (1/distance) = 0.37973843
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grid = 30 30 30
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stencil order = 5
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estimated absolute RMS force accuracy = 0.028997858
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estimated relative force accuracy = 8.7326188e-05
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using double precision FFTW3
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3d grid and FFT values/proc = 50653 27000
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Rebuild special list taking Drude particles into account
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Old max number of 1-2 to 1-4 neighbors: 11
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New max number of 1-2 to 1-4 neighbors: 11 (+0)
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 10
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ghost atom cutoff = 10
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binsize = 5, bins = 6 6 6
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair lj/cut/coul/long, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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(2) pair thole, perpetual, skip from (1)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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TGNHC thermostat for Drude model
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DOFs of molecules, atoms and dipoles: 747.0 4500.0 2250.0
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Per MPI rank memory allocation (min/avg/max) = 22.99 | 22.99 | 22.99 Mbytes
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Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] f_fNPT[1] f_fNPT[2] f_fNPT[3]
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0 0 13868.828 2013.3852 270.28772 11855.443 3145.896 51.880809 0.00019113234 0 8481.5109 514734.14 -514557.98 170210.19 22094.109 381.62759 10.134301 291.07893 396.91308 10.134301
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20 1.299002 9802.0013 5175.0939 694.7326 4626.9074 1138.6388 2334.7257 132.32135 0 1890.1205 514082.52 -514951.42 83148.665 22175.038 987.97886 9.5650257 2458.1912 744.58226 9.5650257
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40 2.6585262 9235.2784 5579.5869 749.03392 3655.6915 905.50827 1897.9797 277.48003 0 1696.6242 513843.84 -514965.74 60300.581 22359.787 1068.9505 1.5632512 2851.9591 773.68368 1.5632512
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60 4.0767848 8671.8892 5504.7567 738.98831 3167.1326 829.06537 2052.5827 330.50295 0 997.94126 513948.25 -514991.2 48878.532 22600.438 1054.9063 0.8609188 3046.3154 725.0357 0.8609188
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80 5.4198065 8041.4551 5718.4601 767.67701 2322.9951 733.58679 1714.9273 332.16847 0 607.45721 513906.05 -514971.19 46156.9 22855.703 1095.9536 0.67476425 2911.1504 795.36156 0.67476425
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100 6.8445274 7424.1846 5485.2445 736.36888 1938.9402 725.61122 1556.2473 334.28427 0 311.33112 513993.29 -514981.82 35649.376 23094.997 1051.3109 0.5222695 2722.3778 774.61471 0.5222695
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120 8.1987147 6864.2981 5106.0869 685.46872 1758.2112 639.80517 1608.9702 330.7119 0 225.63755 513930.12 -514977.04 28592.139 23302.575 978.67156 0.41481306 2531.1524 721.61219 0.41481306
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140 9.6125531 6355.2419 4782.2344 641.99302 1573.0074 692.8178 1572.2236 329.75157 0 62.526757 513879.29 -514963.61 24166.914 23482.684 916.61358 0.35571984 2382.5955 673.87165 0.35571984
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160 10.981043 5871.6552 4610.4861 618.9366 1261.169 680.52384 1414.3474 329.28182 0 -159.78058 513987.52 -514990.72 27542.211 23647.419 883.68752 0.35918951 2123.8994 678.40147 0.35918951
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180 12.332621 5435.5691 4279.3184 574.47885 1156.2507 684.91656 1423.9511 309.44801 0 -233.41405 513945.61 -514974.26 18688.318 23808.753 820.22155 0.31322062 1867.6728 646.89147 0.31322062
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200 13.684023 5063.6933 3974.692 533.58416 1089.0012 610.82746 1398.9423 299.55778 0 -238.71277 514006.42 -514988.03 14346.596 23962.516 761.81108 0.34323344 1649.6269 614.94153 0.34323344
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220 15.025737 4729.6345 3862.1044 518.46979 867.53006 589.15408 1361.5835 291.68077 0 -382.15023 514000.76 -514993.5 14084.228 24106.002 740.21384 0.37572015 1480.8499 617.76172 0.37572015
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240 16.361954 4425.17 3701.2817 496.88008 723.88831 584.37459 1295.507 282.13297 0 -468.19466 514014.29 -514984.22 13175.309 24240.893 709.36164 0.42725973 1335.0379 605.97228 0.42725973
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260 17.686205 4147.8236 3444.1814 462.36555 703.6422 561.69812 1304.6664 277.46507 0 -505.18688 514062.51 -514997.51 9960.5444 24367.441 660.03654 0.51674844 1202.6787 570.39815 0.51663293
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280 19.001433 3906.0499 3263.3789 438.09363 642.67099 612.03629 1258.9736 278.79088 0 -503.36734 513978.2 -514981.97 5911.2321 24482.777 625.29586 0.70431199 1076.194 550.86363 0.70431199
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300 20.239475 3688.6521 3138.7761 421.36628 549.87595 589.66541 1229.0183 274.52568 0 -529.41366 513980.02 -514993.93 8818.9035 24585 601.19081 1.2138917 967.42544 540.79666 1.2138917
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320 21.55208 3484.9768 3041.6682 408.32999 443.30859 581.36133 1221.761 276.40415 0 -581.91733 513938.29 -514992.59 9181.7725 24679.377 582.27807 1.9067083 865.20562 535.70028 1.9067083
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340 22.866527 3301.111 2892.7326 388.33607 408.3784 575.39496 1150.6761 289.75308 0 -522.13929 513897.14 -514982.44 7705.6777 24768.367 553.48144 2.4790842 782.86323 515.77305 2.4790842
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360 24.169391 3134.601 2727.1786 366.11121 407.42236 560.04836 1167.7896 290.8151 0 -534.37256 513917.26 -514994.12 5173.1603 24851.201 521.90957 2.0935593 720.9275 489.22054 2.0935593
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380 25.499891 2978.9742 2626.4574 352.58985 352.51679 565.92745 1159.8532 276.01665 0 -574.15206 513906.53 -514981.66 5406.7601 24926.52 502.85217 1.5076664 663.92569 476.44959 1.5078823
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400 26.749513 2830.4515 2571.0905 345.15709 259.36106 608.49648 1122.7921 254.35509 0 -631.46578 513898.27 -514993.09 6598.5441 24996.189 492.43661 1.0446762 619.49263 471.67242 1.0443567
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420 28.295841 2690.9016 2510.0923 336.96837 180.80925 579.44132 1054.4508 246.41333 0 -619.58628 513907.01 -514986.92 3344.148 25062.431 480.89086 0.69994647 565.8201 467.11319 0.69994647
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440 29.740652 2568.0899 2415.0979 324.2158 152.99201 549.56174 1062.4133 248.3112 0 -625.52103 513895.56 -514977.34 1508.2507 25122.432 462.77313 0.4830629 522.5615 453.15678 0.4830629
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460 31.033999 2452.8301 2374.2562 318.73299 78.573926 560.62424 1025.2699 241.11159 0 -664.87807 513904.81 -514988.36 2645.1623 25175.119 454.98091 0.39620035 489.058 449.62743 0.39620035
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480 32.287371 2343.6513 2309.9229 310.09654 33.728418 543.67605 1036.735 236.6691 0 -646.19525 513846.07 -514983.23 4840.3297 25223.454 442.64176 0.41089885 466.91678 438.90721 0.41089885
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500 33.575452 2237.0869 2186.7578 293.56219 50.329153 569.29753 1077.789 237.78011 0 -644.2024 513802.59 -514992.93 3147.641 25270.717 419.03821 0.39338041 448.26725 414.46511 0.39352695
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520 34.882586 2139.9267 2184.6613 293.28075 -44.734618 598.44589 949.76187 230.75426 0 -639.80829 513811.79 -514995.68 89.417432 25315.104 418.62009 0.43123772 424.93066 417.85161 0.43123772
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540 36.099168 2047.6906 2096.7059 281.47314 -49.015331 603.23512 994.03336 236.23878 0 -642.85411 513760.61 -515000.28 2488.0247 25353.845 401.6824 0.6095642 402.80198 401.76434 0.6095642
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560 37.392444 1959.8223 2108.0902 283.00143 -148.26783 556.77844 933.83445 228.23222 0 -640.71325 513772.73 -514999.13 3943.0471 25390.643 403.78476 0.79631768 387.29154 406.79182 0.79631768
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580 38.599277 1877.9441 2032.3004 272.827 -154.35632 567.35925 915.88654 217.432 0 -638.21268 513777.18 -514994 990.21765 25427.432 389.08915 1.184871 380.81536 390.72199 1.184871
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600 39.880662 1802.0089 2025.4302 271.90471 -223.42134 546.62696 900.79592 214.83879 0 -668.01506 513782.41 -515000.08 13.167029 25461.023 387.51997 1.7732181 375.29493 389.80736 1.773544
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620 41.151704 1729.2181 1934.4658 259.69315 -205.24769 550.82063 913.19495 217.45935 0 -675.32746 513791.35 -515002.74 241.52954 25490.189 369.99117 1.9848435 365.94576 370.90937 1.9848435
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640 42.367107 1658.2621 1869.4172 250.96067 -211.15505 560.62227 911.72129 213.95368 0 -665.21833 513766.85 -514999.08 3632.223 25516.498 357.58414 1.8379694 353.567 358.48938 1.8379694
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660 43.641386 1588.4137 1852.2333 248.65382 -263.8196 577.15612 856.06817 203.8208 0 -643.32076 513743.58 -515001.12 1748.9053 25544.141 354.40947 1.5590879 342.18406 356.67449 1.5598187
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680 44.916294 1522.8833 1803.3756 242.0949 -280.4923 569.2594 868.20962 207.92742 0 -667.28233 513741.85 -515000.45 -707.71197 25570.844 345.28497 0.99527257 329.41069 348.14899 0.99572941
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700 46.126721 1461.9096 1769.8128 237.58924 -307.90315 542.7914 861.81473 203.22264 0 -674.68634 513754.76 -514995.8 1167.0096 25593.851 338.95839 0.74443058 320.56652 342.23742 0.74427874
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720 47.342692 1403.7901 1774.9009 238.2723 -371.11079 533.63282 871.2916 186.94204 0 -661.24368 513696.56 -514998.29 1734.2343 25615.595 339.99734 0.59618884 315.31635 344.32074 0.59612251
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740 48.606886 1347.7019 1788.1767 240.05451 -440.47482 551.44173 832.07818 173.00046 0 -679.31011 513685.34 -515003.03 1108.3607 25637.321 342.57548 0.51883795 311.99896 347.87957 0.51883795
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760 49.886167 1294.2014 1732.3399 232.55868 -438.13849 563.187 825.18662 175.50788 0 -672.34818 513677.51 -515007.18 -2118.7763 25657.738 331.88911 0.47758368 305.31362 336.52173 0.47757969
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780 51.181176 1243.7936 1720.77 231.00547 -476.9764 565.28094 800.5385 187.89263 0 -663.7818 513643.08 -515009.99 142.9942 25673.523 329.66915 0.48221433 293.10673 335.95739 0.48257178
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800 52.501053 1195.7584 1713.4482 230.02255 -517.6898 575.29743 793.40588 182.96177 0 -652.3437 513594.18 -515011.19 2569.2035 25687.829 328.22734 0.57136512 282.06342 336.10937 0.57136512
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820 53.730285 1149.3704 1688.6401 226.69218 -539.26966 566.02535 783.51259 170.42752 0 -645.21365 513596.56 -515010.58 158.43243 25703.753 323.41372 0.70633792 274.90722 331.6814 0.70633792
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840 55.059346 1107.3402 1626.7277 218.38072 -519.38749 557.00463 817.13283 161.18356 0 -661.6802 513616.64 -515009.67 -859.99932 25718.477 311.42538 0.98533165 274.36623 317.78482 0.98533165
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860 56.26804 1067.0989 1619.5401 217.41582 -552.44114 567.51474 819.44456 157.01002 0 -653.65749 513563.92 -515006.67 -110.22037 25730.521 309.90587 1.3158099 279.28284 315.1959 1.3158099
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880 57.552129 1028.7737 1622.6482 217.83307 -593.87455 579.7559 769.38822 163.25737 0 -641.48094 513545.77 -515010.56 2044.3918 25741.489 310.33341 1.7085038 277.85767 315.93127 1.7085038
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900 58.752011 990.85148 1635.8709 219.60816 -645.01941 590.07687 741.99946 160.20976 0 -648.65733 513521.95 -515010.6 -616.21441 25753.742 312.82551 1.8081896 279.97773 318.48679 1.8081896
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920 60.02342 953.65737 1657.228 222.47525 -703.57061 574.2732 734.42873 151.5283 0 -657.51865 513506.29 -515012.57 -2391.2196 25763.907 316.97803 1.6721323 286.84832 322.1911 1.6717714
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940 61.246864 917.3708 1532.2653 205.69958 -614.89448 576.8991 775.3663 162.78532 0 -639.35069 513524.45 -515015.04 564.89367 25770.107 293.21271 1.2280076 293.75433 293.31884 1.2282942
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960 62.520232 883.18364 1537.9463 206.46223 -654.76268 563.51425 761.32405 161.47799 0 -631.38061 513503.44 -515013.14 1374.3226 25776.278 294.40866 0.9786147 300.31219 293.62423 0.97818807
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980 63.72859 851.43088 1538.0246 206.47273 -686.59368 565.62724 756.61795 152.08723 0 -645.22417 513500.66 -515016.36 -203.76984 25783.711 294.53876 0.71003563 300.78246 293.69924 0.71029723
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1000 65.325249 822.29342 1546.1186 207.55932 -723.82514 573.24707 705.27714 145.40402 0 -627.3824 513491.87 -515012.24 -1482.5195 25790.098 296.12917 0.61958842 301.40343 295.45106 0.61958842
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1020 67.066265 795.41337 1551.6368 208.30012 -756.22343 597.40466 700.03219 143.14559 0 -631.02663 513445.32 -515011.1 748.62224 25794.159 297.21498 0.5543604 297.93873 297.29299 0.5543604
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1040 68.784411 769.92029 1548.9081 207.9338 -778.9878 581.53993 723.87795 137.61133 0 -624.63041 513420.31 -515017.7 1356.2174 25798.811 296.7141 0.50251818 294.64447 297.25547 0.50251818
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1060 70.531164 745.98628 1514.0024 203.24787 -768.0161 590.02417 718.13714 148.25485 0 -620.67061 513412.77 -515016.53 -984.90789 25804.672 289.98962 0.57944566 296.06714 289.17408 0.57944566
|
|
1080 72.339286 724.41988 1468.7378 197.17131 -744.31795 587.12574 750.82761 166.43289 0 -611.54088 513376.94 -515014.1 -1369.9774 25808.741 281.26901 0.68044534 297.86474 278.70146 0.68043227
|
|
1100 74.081078 705.1492 1475.7507 198.11275 -770.60147 596.03939 703.74275 166.87407 0 -604.94878 513382.71 -515015.02 322.11458 25810.632 282.54351 0.84350846 304.3263 279.11613 0.84359917
|
|
1120 75.92559 688.04772 1517.3948 203.70329 -829.34708 589.83314 688.24666 158.8665 0 -610.41803 513358.01 -515013.88 1171.4548 25812.799 290.41298 1.1090646 307.74167 287.73002 1.1090646
|
|
1140 77.724149 672.36504 1512.4831 203.04391 -840.11804 611.8019 686.11567 154.1589 0 -600.4798 513325.18 -515016.9 -1129.2791 25816.098 289.32063 1.4608372 307.70226 286.46216 1.4608372
|
|
1160 79.533442 657.64948 1524.9394 204.71611 -867.2899 614.09367 686.86805 145.77079 0 -587.50349 513287.47 -515013.99 -1405.9783 25817.666 291.61223 1.6855491 302.37391 290.02089 1.6855106
|
|
1180 81.243201 643.07936 1483.2148 199.11478 -840.13545 607.70554 729.46823 145.73396 0 -581.12793 513268.2 -515010.11 951.82863 25817.313 283.62844 1.6507547 296.31179 281.7127 1.6507678
|
|
1200 83.124235 628.84892 1508.103 202.45591 -879.25413 610.27958 699.47204 146.65751 0 -581.22705 513258.98 -515013.42 845.8635 25818.085 288.47775 1.4683346 288.26595 288.70552 1.4687429
|
|
1220 84.861868 615.48595 1506.3938 202.22645 -890.90781 640.61601 705.74981 149.24915 0 -568.44006 513197.45 -515015.53 -989.87699 25819.897 288.2897 1.1425522 284.47457 289.11499 1.1433225
|
|
1240 86.657973 603.46611 1521.8 204.29466 -918.3339 627.93094 681.9999 147.50604 0 -563.03024 513206.69 -515019.43 -1294.0886 25820.275 291.33208 0.93495852 284.52005 292.65658 0.93566845
|
|
1260 88.527368 592.83025 1550.0222 208.08336 -957.19193 638.74876 684.27892 144.10419 0 -567.28292 513161.98 -515019.02 366.82518 25818.88 296.84123 0.70423253 289.40784 298.27306 0.70423253
|
|
1280 90.26083 583.62238 1500.3203 201.41111 -916.69791 658.39007 717.40575 149.49357 0 -560.74831 513138.12 -515019.36 468.99306 25817.909 287.36089 0.59306602 294.54267 286.36029 0.59306602
|
|
1300 92.13165 575.42151 1519.3082 203.96014 -943.88664 655.72041 704.25181 141.32573 0 -550.47558 513125.5 -515020.21 -1022.3924 25817.559 291.00356 0.58689962 300.73954 289.58167 0.58691655
|
|
1320 93.894194 568.3477 1518.4074 203.83922 -950.05966 670.96379 726.82052 139.93925 0 -527.97883 513058.34 -515018.15 -972.06273 25815.822 290.83615 0.57457637 307.54777 288.256 0.57459152
|
|
1340 95.719114 562.07892 1523.1375 204.47422 -961.05857 677.25051 688.02873 138.64793 0 -528.35304 513081.3 -515017.94 1058.9949 25813.039 291.70253 0.66885112 312.02785 288.52311 0.66873042
|
|
1360 97.524416 556.93389 1560.3959 209.47598 -1003.462 665.73523 686.80959 139.77318 0 -523.04289 513045.29 -515018.03 937.16072 25811.796 298.7948 0.7861094 312.82634 296.66456 0.78666076
|
|
1380 99.357452 553.33396 1516.3062 203.55714 -962.97224 678.04454 713.74957 137.42774 0 -517.91272 513044.03 -515018.31 -292.99291 25811.915 290.25807 0.98357958 308.02329 287.50255 0.98357958
|
|
1400 101.09848 550.59887 1532.5676 205.74016 -981.9687 668.87709 700.85053 135.12927 0 -539.20798 513074.89 -515022.51 -1158.8487 25811.561 293.25245 1.2705054 302.5546 291.90379 1.2705054
|
|
1420 102.92972 548.73321 1476.7658 198.24903 -928.03261 677.96546 739.35433 145.56163 0 -552.34431 513084.77 -515023.34 9.5625031 25809.75 282.48418 1.436009 300.29464 279.71597 1.436009
|
|
1440 104.66752 547.12666 1527.8761 205.11036 -980.74947 650.61377 711.8671 147.59824 0 -556.66671 513090.53 -515024.69 1019.1836 25808.157 292.23402 1.5483375 300.12772 291.11848 1.5483375
|
|
1460 106.50314 545.65053 1490.3999 200.07935 -944.74941 670.75445 719.7737 150.18449 0 -549.39105 513087.25 -515023.32 -1319.4425 25807.672 285.07809 1.4821899 301.34029 282.56847 1.4823299
|
|
1480 108.28741 544.77516 1526.097 204.87152 -981.32183 652.3433 696.79415 149.20209 0 -556.6563 513098.18 -515021.18 -742.16174 25805.656 292.01497 1.2636175 302.51451 290.4664 1.2639932
|
|
1500 110.12511 545.19541 1545.583 207.48742 -1000.3876 645.73389 715.44716 136.9985 0 -567.26011 513090.87 -515022.18 -400.28471 25802.486 295.86865 0.987897 302.34922 294.99013 0.987897
|
|
1520 111.89057 546.1418 1523.2045 204.48322 -977.06274 643.78664 737.65713 128.87884 0 -556.6123 513087.83 -515018.61 382.6378 25799.004 291.65193 0.81691637 299.79434 290.49472 0.81691637
|
|
1540 113.68915 548.12322 1532.5317 205.73534 -984.40845 662.00085 713.14115 141.83628 0 -546.54637 513065.85 -515020.69 -558.02865 25796.128 293.49257 0.69415483 292.07299 293.92389 0.69415483
|
|
1560 115.74426 551.58749 1524.0291 204.59391 -972.44159 662.89347 709.62799 163.91089 0 -538.91833 513050.59 -515020.55 -1648.6737 25792.534 291.9015 0.60340834 283.91962 293.42109 0.60340834
|
|
1580 118.02455 556.31359 1557.1932 209.04604 -1000.8797 650.22504 703.18471 164.34921 0 -547.76291 513048.79 -515019.67 218.40066 25787.071 298.26162 0.59762744 279.75915 301.53187 0.59762744
|
|
1600 119.98362 561.8489 1536.2864 206.2394 -974.4375 650.4012 725.52549 152.37926 0 -524.6233 513039.24 -515017.36 724.91327 25782.038 294.23674 0.63726972 276.89513 297.31161 0.63726972
|
|
1620 121.24569 568.29298 1516.8518 203.6304 -948.55886 669.43634 758.17152 141.59579 0 -508.64869 513005.84 -515014.95 305.45057 25778.393 290.46698 0.74019001 276.01771 293.0592 0.74019001
|
|
1640 122.52086 575.42679 1531.3719 205.57965 -955.94515 683.26836 731.47049 143.09022 0 -504.62735 513005.89 -515015.04 -1258.1839 25775.243 293.18351 0.89655264 276.95868 296.07228 0.89655264
|
|
1660 123.85319 583.33428 1520.971 204.18338 -937.63676 670.138 752.36615 158.20486 0 -497.10065 512993.63 -515014.87 990.4476 25771.018 291.11283 1.0757415 276.8874 293.66833 1.0757415
|
|
1680 125.13263 591.99646 1532.4661 205.72654 -940.46967 689.25478 743.16987 168.03522 0 -502.0189 512975.1 -515014.01 1349.4251 25768.301 293.2049 1.3360644 279.26444 295.71449 1.3360644
|
|
1700 126.41729 600.72595 1576.928 211.69534 -976.20204 698.82384 728.20266 164.32429 0 -509.63109 512960.78 -515018.71 -714.74537 25767.499 301.65964 1.4963853 288.03969 304.12166 1.4963853
|
|
1720 127.8002 608.72776 1572.2293 211.06457 -963.50155 686.50487 751.5254 162.66596 0 -520.30848 512974.4 -515018.29 -1233.7505 25765.895 300.75432 1.507047 296.46478 301.66689 1.507047
|
|
1740 129.05369 615.86972 1571.5987 210.97992 -955.72903 672.03255 760.03518 170.57691 0 -531.78859 512987.74 -515014.32 -5.6954413 25762.646 300.66959 1.422713 303.78613 300.35269 1.422713
|
|
1760 130.46587 622.55796 1579.5377 212.04568 -956.97974 706.80226 734.80437 178.63803 0 -529.02192 512966.71 -515014.91 1439.5408 25759.728 302.30266 1.1633531 310.55359 301.13515 1.1641118
|
|
1780 131.77476 628.52662 1584.4407 212.70388 -955.91404 676.79766 773.29727 172.22703 0 -534.56221 512976.35 -515020.03 -1144.3707 25758.632 303.36936 0.86750014 314.93649 301.6529 0.86760316
|
|
1800 133.12003 634.21603 1614.4896 216.73781 -980.27353 677.17437 758.17735 157.86038 0 -522.96761 512972.14 -515022.66 -952.36111 25756.246 309.15671 0.80472277 318.00054 307.89448 0.80488217
|
|
1820 134.41588 639.49479 1633.2745 219.2596 -993.77971 706.25176 736.76382 153.75695 0 -523.32693 512955.21 -515022.44 534.27821 25752.618 312.8094 0.68438418 326.33448 310.77281 0.68437053
|
|
1840 135.69809 643.87101 1634.8429 219.47015 -990.97185 701.84421 766.76216 151.35177 0 -502.94871 512911.91 -515019.89 654.67154 25749.912 313.13395 0.62866073 330.35595 310.48258 0.62856511
|
|
1860 137.01849 646.9769 1624.5262 218.08519 -977.54933 717.81093 788.02881 151.94179 0 -495.90915 512881.92 -515021.34 -1064.2782 25748.146 311.14125 0.66359764 330.55161 308.12656 0.66359764
|
|
1880 138.29577 648.32991 1639.5616 220.10361 -991.23166 726.93665 759.79041 159.81907 0 -493.81895 512873.87 -515017.83 -1411.6366 25744.916 313.99078 0.74007658 329.3198 311.65549 0.74007658
|
|
1900 139.67366 648.89417 1644.4291 220.75706 -995.53493 724.72865 762.39029 163.96612 0 -495.61342 512866.53 -515017.54 1351.1833 25740.228 314.85836 0.89300573 324.54001 313.46241 0.89316115
|
|
1920 140.93714 648.51479 1660.4204 222.90381 -1011.9056 683.6849 759.17365 164.85228 0 -494.26512 512891.03 -515016.38 401.57284 25737.361 317.86954 1.0199045 319.35529 317.83552 1.0202343
|
|
1940 142.29997 646.69169 1612.2108 216.43189 -965.51908 714.97385 778.57354 175.15205 0 -508.7717 512893.53 -515018.97 -1076.6986 25735.181 308.53939 1.2258299 312.47436 308.09188 1.2258299
|
|
1960 143.5485 643.66804 1612.4723 216.467 -968.80423 729.94319 778.86473 177.62474 0 -483.88964 512849.44 -515020.79 -696.10678 25731.708 308.50602 1.4206534 300.71602 310.00483 1.4206534
|
|
1980 144.89715 639.49991 1600.0251 214.79602 -960.52514 725.68053 773.8468 176.16615 0 -469.86188 512851.09 -515017.45 822.18174 25727.586 306.08335 1.5058554 291.63271 308.68799 1.505066
|
|
2000 146.15013 633.86554 1648.9263 221.36078 -1015.0607 703.29388 761.03433 170.08933 0 -468.34451 512835.81 -515016.94 763.74636 25724.778 315.51687 1.3681009 284.57812 320.86295 1.3683497
|
|
Loop time of 146.15 on 1 procs for 2000 steps with 3000 atoms
|
|
|
|
Performance: 0.591 ns/day, 40.597 hours/ns, 13.685 timesteps/s
|
|
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 92.462 | 92.462 | 92.462 | 0.0 | 63.26
|
|
Bond | 2.9377 | 2.9377 | 2.9377 | 0.0 | 2.01
|
|
Kspace | 28.493 | 28.493 | 28.493 | 0.0 | 19.50
|
|
Neigh | 4.3811 | 4.3811 | 4.3811 | 0.0 | 3.00
|
|
Comm | 0.86167 | 0.86167 | 0.86167 | 0.0 | 0.59
|
|
Output | 0.040132 | 0.040132 | 0.040132 | 0.0 | 0.03
|
|
Modify | 16.886 | 16.886 | 16.886 | 0.0 | 11.55
|
|
Other | | 0.08886 | | | 0.06
|
|
|
|
Nlocal: 3000.00 ave 3000 max 3000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 10696.0 ave 10696 max 10696 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 737603.0 ave 737603 max 737603 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 737603
|
|
Ave neighs/atom = 245.86767
|
|
Ave special neighs/atom = 10.500000
|
|
Neighbor list builds = 59
|
|
Dangerous builds = 0
|
|
Total wall time: 0:02:26
|