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 2 by 2 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 = 0.115 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 = 17908 7200
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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) = 16.30 | 16.32 | 16.34 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 0.5489804 9803.4819 5175.7976 694.82706 4627.6843 1139.1179 2334.7381 132.32214 0 1890.1377 514082.74 -514951.37 83147.098 22175.037 987.97841 9.8830686 2458.1459 744.58371 9.8830686
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40 1.1305859 9235.5604 5579.723 749.0522 3655.8374 905.64066 1897.9743 277.47993 0 1696.6152 513843.93 -514965.8 60300.791 22359.784 1068.9531 1.6180875 2851.9045 773.69577 1.6180875
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60 1.7763265 8672.0018 5504.7529 738.98781 3167.2488 829.16747 2052.5807 330.50296 0 997.97233 513948.23 -514991.2 48877.822 22600.434 1054.8974 0.8814188 3046.2785 725.0302 0.8814188
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80 2.3974232 8041.5241 5718.5668 767.69134 2322.9573 733.63486 1714.8909 332.16188 0 607.44872 513906.01 -514971.19 46157.199 22855.699 1095.9682 0.68487797 2911.1669 795.37545 0.68487797
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100 3.0302813 7424.2386 5485.3388 736.38155 1938.8999 725.65842 1556.2309 334.30067 0 311.29882 513993.24 -514981.83 35648.625 23094.994 1051.3251 0.52778467 2722.3899 774.63067 0.52778467
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120 3.6273007 6864.3426 5106.0771 685.46741 1758.2655 639.83956 1608.9962 330.73079 0 225.62345 513930.12 -514977.04 28591.458 23302.572 978.66797 0.41866327 2531.1648 721.6052 0.41866327
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140 4.196656 6355.3019 4782.0272 641.9652 1573.2747 692.74007 1572.242 329.76251 0 62.485696 513879.64 -514963.6 24167.635 23482.68 916.57384 0.35834425 2382.631 673.81858 0.35834425
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160 4.779717 5871.7118 4610.7111 618.9668 1261.0006 680.57069 1414.3177 329.24321 0 -159.81123 513987.38 -514990.7 27541.231 23647.415 883.72945 0.36200572 2123.9268 678.44584 0.36200572
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180 5.338641 5435.6217 4279.7314 574.5343 1155.8903 684.86021 1423.9782 309.42239 0 -233.49805 513945.42 -514974.29 18687.102 23808.747 820.29876 0.31648848 1867.6601 646.98347 0.31648848
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200 5.9102262 5063.7313 3974.8766 533.60893 1088.8548 610.8373 1399.1355 299.45065 0 -238.66713 514006.14 -514988.04 14346.964 23962.508 761.84531 0.34591369 1649.624 614.98194 0.34591369
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220 6.4670983 4729.6679 3862.1203 518.47192 867.54758 589.19356 1361.7383 291.57325 0 -382.16606 514000.72 -514993.51 14083.524 24105.992 740.21525 0.37963928 1480.8429 617.76448 0.37963928
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240 7.0337756 4425.2126 3701.4126 496.89765 723.79998 584.3439 1295.3888 282.13205 0 -468.28082 514014.44 -514984.22 13173.086 24240.879 709.38377 0.43418988 1335.0115 606.00249 0.43418988
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260 7.6151553 4147.9089 3443.8677 462.32342 704.04123 561.65864 1304.8745 277.43914 0 -505.26328 514062.78 -514997.45 9958.5179 24367.421 659.97189 0.52765671 1202.5793 570.33937 0.52753359
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280 8.1803862 3906.1678 3262.9801 438.0401 643.18765 611.98615 1259.2636 278.89902 0 -503.31011 513978.3 -514981.95 5914.4091 24482.749 625.21285 0.7191852 1076.0582 550.78956 0.7191852
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300 8.7043311 3688.7789 3139.2097 421.42449 549.56918 589.70836 1228.8579 274.66549 0 -529.44562 513979.71 -514993.93 8820.6294 24584.968 601.2678 1.2327257 967.30569 540.9051 1.2327257
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320 9.2828722 3485.0301 3041.6251 408.32421 443.40492 581.268 1221.8962 276.57911 0 -581.90861 513938.2 -514992.63 9180.621 24679.345 582.26671 1.9139563 865.07721 535.70848 1.9139563
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340 9.8440863 3301.0782 2892.3054 388.27872 408.77286 575.63973 1150.7154 289.94072 0 -522.07034 513896.97 -514982.42 7703.8271 24768.334 553.40856 2.4558958 782.77492 515.70254 2.4558958
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360 10.398275 3134.468 2727.432 366.14522 407.03603 560.03929 1167.6565 290.68699 0 -534.30813 513917.05 -514994.09 5177.6501 24851.165 521.97249 2.0603668 720.8089 489.31359 2.0603668
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380 10.971208 2978.8927 2626.9512 352.65614 351.94143 566.26677 1159.7933 275.53948 0 -574.10697 513905.99 -514981.54 5406.9463 24926.487 502.95796 1.4831172 663.80755 476.59194 1.4833313
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400 11.487591 2830.3779 2572.5528 345.3534 257.82518 609.13682 1122.447 253.59547 0 -631.51589 513897.17 -514993.01 6594.5632 24996.158 492.72116 1.0347263 619.38728 472.02151 1.0352452
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420 12.147771 2690.8114 2511.4485 337.15043 179.36289 580.62912 1054.4972 245.98614 0 -619.15187 513904.39 -514986.98 3340.3887 25062.398 481.15102 0.69884987 565.60536 467.45245 0.69884987
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440 12.683915 2567.8386 2417.1223 324.48758 150.71626 550.84021 1061.6154 248.79898 0 -625.11745 513892.15 -514977.57 1516.8529 25122.396 463.15967 0.48668891 522.23117 453.66261 0.48668891
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460 13.219765 2452.4983 2377.8819 319.21973 74.616329 562.85065 1024.1437 240.77499 0 -664.71238 513899.97 -514988.41 2625.4899 25175.085 455.6735 0.40127583 488.72927 450.48999 0.40127583
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480 13.734817 2343.3317 2306.9816 309.70169 36.35008 544.98865 1036.7003 239.14437 0 -646.5969 513844.75 -514982.63 4826.9949 25223.402 442.07562 0.41558073 466.54905 438.30802 0.41558073
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500 14.2704 2236.968 2183.0006 293.0578 53.967445 569.68824 1077.5153 241.06612 0 -644.36418 513802.58 -514992.52 3137.1149 25270.633 418.31485 0.39923526 447.67208 413.72065 0.39935381
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520 14.830149 2139.9757 2184.3136 293.23408 -44.337922 598.68848 949.68592 231.65813 0 -640.55841 513811.34 -514995.15 74.532539 25314.977 418.54937 0.44074429 424.27621 417.87775 0.44074429
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540 15.342945 2047.7713 2097.3453 281.55898 -49.574068 603.65225 992.19405 234.95516 0 -644.08949 513763.2 -514999.49 2503.1827 25353.667 401.80131 0.61813129 402.19428 402.00395 0.61813129
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560 15.876281 1959.9733 2106.7002 282.81483 -146.72689 554.39132 933.09924 226.68229 0 -642.41154 513779.76 -514998.25 3929.9055 25390.434 403.5098 0.81842484 386.57171 406.59055 0.81842484
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580 16.38257 1878.3658 2030.0966 272.53115 -151.7308 563.56362 914.74758 216.22925 0 -639.68928 513785.76 -514992.34 1013.3048 25427.188 388.65548 1.2108332 381.10541 390.16777 1.2108332
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600 16.920685 1802.551 2017.1476 270.7928 -214.59656 542.55586 900.05624 215.01335 0 -670.18556 513796.03 -514998.07 18.493782 25460.775 385.93337 1.7700661 377.13463 387.65116 1.7700661
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620 17.474131 1730.0309 1927.5545 258.76534 -197.52353 548.09305 912.68313 219.66229 0 -677.86412 513801.32 -515001.42 211.58879 25489.947 368.6727 1.9725715 368.40356 368.96285 1.9725715
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640 17.983631 1659.1463 1874.5489 251.64958 -215.40256 560.91381 910.47755 215.67628 0 -668.88025 513765.74 -514999.33 3576.6139 25516.217 358.58525 1.8035012 356.22593 359.21531 1.8035012
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660 18.557287 1589.2837 1850.4075 248.40872 -261.12386 578.2925 854.48492 205.27001 0 -645.94735 513747.59 -515000.82 1704.7835 25543.749 354.0776 1.5147284 344.22319 355.94967 1.5157289
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680 19.099188 1523.7572 1809.2809 242.88766 -285.52371 571.10597 870.42753 209.32749 0 -670.04285 513734.83 -515001.17 -730.02178 25570.285 346.40935 1.010892 331.62309 349.09523 1.010892
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700 19.606934 1462.426 1781.0971 239.10411 -318.67111 547.9598 858.22372 204.5839 0 -674.26004 513742.06 -514997.24 1193.1019 25593.123 341.12225 0.74301975 322.22823 344.48583 0.74301975
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720 20.138988 1403.965 1772.7176 237.9792 -368.75257 537.38813 872.15383 187.31368 0 -658.83726 513691.57 -514998.34 1717.9835 25614.736 339.57934 0.59520661 315.58412 343.78893 0.59520661
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740 20.654731 1347.9142 1778.2063 238.71603 -430.29207 554.12065 833.24568 175.13397 0 -676.57227 513685.79 -515002.01 1164.2855 25636.35 340.66194 0.52336173 311.70411 345.69611 0.52336173
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760 21.20085 1294.8201 1727.5363 231.91382 -432.71627 562.83637 826.41881 177.39944 0 -670.89859 513677.68 -515006.15 -2179.3296 25656.719 330.96325 0.48927201 305.61756 335.39128 0.48927201
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780 21.736798 1244.1479 1729.459 232.17193 -485.31103 563.29093 800.45744 179.65918 0 -660.60078 513641.9 -515010.01 140.35372 25672.399 331.32725 0.49993893 293.14787 337.88591 0.49993893
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800 22.313875 1195.9276 1716.8118 230.47411 -520.8842 572.20526 790.59915 174.22123 0 -646.04585 513597.21 -515009.08 2706.2932 25686.61 328.8596 0.60065349 282.54175 336.7676 0.60065349
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820 22.880819 1149.3267 1681.646 225.75325 -532.31925 564.24784 783.06404 168.40012 0 -638.53799 513598.2 -515007.69 291.5994 25702.646 322.07401 0.70343079 279.53588 329.34955 0.70332477
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840 23.400356 1107.2877 1640.6002 220.24304 -533.31252 558.56409 815.12167 157.71519 0 -653.87313 513597.92 -515008.76 -762.24777 25717.669 314.07832 1.0007715 278.89623 320.12842 1.0010942
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860 23.930137 1066.5896 1621.3757 217.66224 -554.78609 569.30332 821.05893 152.83409 0 -645.45431 513552.23 -515004.75 100.50325 25730.157 310.25167 1.3271389 283.08497 314.96823 1.3271389
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880 24.425549 1027.6567 1624.8454 218.12803 -597.18868 587.96681 765.45362 159.91238 0 -628.42404 513525.88 -515007.98 2270.6911 25741.827 310.74777 1.7225758 280.31191 316.00736 1.7225758
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900 24.945527 989.67183 1619.7368 217.44223 -630.06494 605.34666 753.15286 166.12808 0 -637.67643 513491.85 -515008.87 -504.34781 25755.03 309.75098 1.7673447 280.95321 314.73839 1.7673447
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920 25.481976 952.75609 1646.0573 220.97563 -693.30118 586.10824 737.80362 161.44982 0 -645.91448 513480.65 -515013.4 -2245.0436 25766.26 314.83888 1.6620102 286.24272 319.79545 1.6618169
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940 26.009417 916.27341 1558.2262 209.18472 -641.95282 584.88671 784.61327 161.29551 0 -636.55462 513482.98 -515019.17 351.20595 25773.56 298.17626 1.2572795 293.25423 299.19214 1.2573671
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960 26.54868 881.26579 1570.5631 210.84088 -689.29727 567.48803 757.85558 154.89763 0 -628.37927 513476.62 -515017.78 1224.7198 25780.472 300.67272 0.95167357 297.40913 301.41483 0.95167357
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980 27.082306 848.00567 1563.3504 209.87262 -715.34478 576.51161 766.15302 148.2325 0 -637.27495 513450.83 -515019.79 -304.57224 25788.336 299.38564 0.72910884 295.89994 300.16415 0.72910884
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1000 27.619404 817.47747 1553.8221 208.59349 -736.34466 586.86696 709.60783 150.55877 0 -608.57994 513440.8 -515015.6 -1422.5332 25794.968 297.60262 0.62762006 294.24682 298.35812 0.62773318
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1020 28.12313 789.1786 1563.9655 209.95519 -774.78691 608.04057 694.03517 152.80101 0 -605.61567 513386.72 -515010.76 1005.4938 25799.349 299.58342 0.54306229 290.32557 301.31971 0.54293571
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1040 28.647646 762.65087 1534.0005 205.93252 -771.3496 587.61838 735.74998 150.09823 0 -603.04152 513371.63 -515013.4 1470.8094 25804.634 293.84005 0.54036941 291.28531 294.46003 0.54036941
|
|
1060 29.166844 737.77923 1518.4576 203.84597 -780.67842 594.18573 720.72071 149.63679 0 -601.17736 513365.82 -515009.86 -729.10372 25811.329 290.84548 0.57532052 295.86391 290.20631 0.57532052
|
|
1080 29.694185 715.33941 1497.4861 201.03063 -782.14665 601.83156 732.61956 157.72044 0 -593.12281 513331.09 -515012.29 -1329.475 25816.507 286.76945 0.70534246 298.86373 284.95298 0.70534246
|
|
1100 30.187888 694.69953 1511.5454 202.91803 -816.84589 616.66719 703.13897 158.99611 0 -577.76244 513295.95 -515013.83 324.57282 25819.509 289.39998 0.85625823 302.74025 287.37843 0.85625823
|
|
1120 30.72232 675.80012 1511.985 202.97705 -836.18488 604.64779 695.06693 153.9432 0 -584.60486 513304.31 -515009.54 1125.7488 25822.677 289.3669 1.1300709 304.44007 287.0563 1.1300629
|
|
1140 31.225571 658.36551 1521.8389 204.29988 -863.47335 629.12728 674.88861 150.24405 0 -590.89933 513286.66 -515013.49 -980.39731 25826.849 291.15043 1.376207 307.33908 288.65717 1.3761333
|
|
1160 31.744542 641.31431 1531.9582 205.65836 -890.64389 626.42495 680.62653 148.56061 0 -577.09298 513242.55 -515011.72 -1275.5851 25829.398 292.96469 1.6693561 303.6583 291.38487 1.6693561
|
|
1180 32.314241 624.85166 1471.4431 197.53448 -846.59145 617.3346 711.86666 153.07391 0 -572.06725 513251.25 -515008.05 1129.9547 25830.175 281.38976 1.6087801 294.57721 279.38824 1.6087801
|
|
1200 32.836834 609.19491 1498.3739 201.14982 -889.17902 629.25511 684.67985 160.94667 0 -569.8543 513217.89 -515012.1 714.83828 25832.193 286.64705 1.3880783 283.02115 287.44058 1.3888122
|
|
1220 33.330996 594.74278 1478.8355 198.52688 -884.09277 636.92004 698.39685 160.32561 0 -562.35565 513195.99 -515013.37 -758.81758 25835.054 283.01514 1.1229017 278.46407 283.95841 1.1229296
|
|
1240 33.860993 582.31866 1493.1918 200.45414 -910.87313 618.74977 681.25809 152.31533 0 -562.54483 513217.1 -515017.75 -1008.5931 25836.703 285.8671 0.88995954 281.0699 286.85402 0.88995954
|
|
1260 34.359886 571.65412 1485.3064 199.39557 -913.6523 627.02685 698.36302 149.47819 0 -579.83549 513207.17 -515015.85 -191.59975 25836.765 284.43438 0.70581205 287.41841 284.12865 0.70581205
|
|
1280 34.886036 563.01807 1489.0976 199.90452 -926.07957 639.7656 697.32018 156.99221 0 -585.76217 513181.62 -515016.02 169.07813 25836.47 285.20229 0.61087596 293.46017 284.02179 0.61087596
|
|
1300 35.37543 555.84411 1527.2006 205.01966 -971.35646 641.09274 662.1865 159.13537 0 -579.97157 513161.92 -515015.72 -1463.4981 25836.182 292.51734 0.58590366 295.34409 292.24276 0.58590366
|
|
1320 35.905183 550.05933 1490.5448 200.09879 -940.48543 625.52991 696.21744 165.64927 0 -566.29494 513152.4 -515013.99 -1001.3282 25833.961 285.49188 0.58134778 295.28397 284.05681 0.58136859
|
|
1340 36.400304 545.82552 1477.3653 198.3295 -931.53974 649.76738 698.13673 166.18782 0 -561.79356 513131.65 -515015.49 256.39573 25830.414 282.92884 0.6685389 293.55866 281.35291 0.66910289
|
|
1360 36.922034 543.45958 1491.565 200.23575 -948.10541 625.58496 716.94864 163.71131 0 -571.55519 513134.22 -515017.02 297.35038 25827.363 285.59777 0.79202277 296.88495 283.9144 0.79202277
|
|
1380 37.451357 542.88076 1508.4282 202.49956 -965.54741 646.84583 717.12486 157.01613 0 -570.9963 513101.79 -515017.33 -727.70264 25824.817 288.73715 1.0078391 299.43294 287.15417 1.0078391
|
|
1400 37.973437 543.25917 1541.9768 207.00331 -998.71768 642.88473 676.64442 147.18972 0 -575.45961 513127.78 -515017.75 -1351.9224 25821.311 295.05395 1.2758201 298.33888 294.70535 1.2758201
|
|
1420 38.477087 544.25328 1494.226 200.59298 -949.97275 637.44698 691.08413 146.44269 0 -570.05548 513163.4 -515018.29 -270.25101 25816.213 285.82275 1.45608 293.72434 284.70163 1.45608
|
|
1440 39.004978 546.23983 1496.1396 200.84988 -949.89981 631.74619 738.457 152.80933 0 -573.9543 513118.44 -515017.39 211.73327 25811.001 286.12443 1.60978 287.34634 286.11175 1.60978
|
|
1460 39.506582 548.84457 1466.6766 196.8946 -917.83206 633.37692 721.14643 162.99807 0 -556.88904 513139.89 -515018.35 -423.45238 25806.343 280.53109 1.4808771 287.46457 279.56727 1.4808771
|
|
1480 40.013021 551.95616 1529.776 205.3654 -977.81982 643.3714 687.91646 168.45052 0 -559.19128 513096.53 -515014.9 -1060.0608 25801.347 292.71931 1.2657554 295.62549 292.43217 1.2657554
|
|
1500 40.538129 555.97974 1537.2966 206.37501 -981.31688 625.22061 717.66026 158.35427 0 -572.42591 513106.71 -515016.83 -521.38973 25795.193 294.26369 1.0278009 305.22402 292.64051 1.0278009
|
|
1520 41.025889 561.04463 1546.2574 207.57796 -985.21278 635.77714 721.02166 143.98506 0 -562.3667 513090.07 -515013.7 480.66458 25788.679 296.07983 0.80049966 308.03207 294.29295 0.80049966
|
|
1540 41.55805 566.68767 1533.2704 205.83452 -966.58278 654.42171 733.05018 143.06827 0 -536.78594 513051.91 -515012.25 -13.266306 25783.154 293.62787 0.70845158 300.7356 292.64315 0.70845158
|
|
1560 42.081834 573.47741 1545.9514 207.53687 -972.47397 667.35837 705.11749 148.50883 0 -511.03863 513035.3 -515017.72 -1128.9314 25777.865 296.082 0.65411382 299.13367 295.77283 0.65411382
|
|
1580 42.665773 580.84578 1594.8648 214.10328 -1014.0191 665.14281 711.19644 150.09976 0 -528.59268 513008.73 -515020.6 202.40236 25771.588 305.48503 0.59346496 305.13087 305.74762 0.59346496
|
|
1600 43.198806 587.93053 1593.0533 213.8601 -1005.1228 667.00914 717.18229 154.08514 0 -518.43498 512998.02 -515022.99 1129.067 25765.95 305.11474 0.64754135 305.66863 305.22598 0.64754135
|
|
1620 43.714818 594.73059 1540.0228 206.74099 -945.29217 676.98346 739.79112 155.99494 0 -494.24155 512994.51 -515018.33 526.11962 25762.249 294.90314 0.75499506 297.8325 294.6134 0.75499506
|
|
1640 44.259458 602.01816 1574.0462 211.30848 -972.02805 663.3896 727.17417 151.24073 0 -494.0956 513000.57 -515020.3 -575.47503 25759.514 301.37613 0.86690808 296.74738 302.34638 0.86686227
|
|
1660 44.764134 609.8688 1585.4465 212.83891 -975.57766 664.90151 754.20462 143.39975 0 -512.60013 512995.21 -515020.69 120.01767 25756.288 303.44799 1.1375937 302.29356 303.8427 1.1375483
|
|
1680 45.295079 617.0121 1599.4294 214.71606 -982.41735 673.71348 740.31978 139.29744 0 -523.39592 513004.17 -515016.52 1018.995 25753.537 306.06349 1.2857605 306.24911 306.23701 1.2851446
|
|
1700 45.797194 622.7816 1587.5062 213.11542 -964.72461 681.14985 737.5354 142.64373 0 -527.89471 513016.69 -515014.85 -762.54382 25752.152 303.67113 1.5346092 313.56414 302.2316 1.5344941
|
|
1720 46.320299 627.3514 1607.6889 215.82486 -980.33755 664.85413 752.47086 151.63477 0 -558.53514 513025.83 -515016.59 -1533.2781 25749.855 307.5455 1.5204255 324.85436 304.8785 1.5204255
|
|
1740 46.830115 630.51695 1598.6908 214.6169 -968.17382 653.58364 747.05167 160.79211 0 -580.54509 513063.86 -515012.91 -682.94257 25745.444 305.87278 1.3989272 333.2609 301.5297 1.3989272
|
|
1760 47.394788 632.38111 1593.237 213.88475 -960.85589 650.78705 764.11644 167.2889 0 -573.51639 513045.53 -515015.07 563.26755 25740.336 304.94629 1.1225547 334.94227 300.17035 1.1225547
|
|
1780 47.922889 633.30997 1598.6499 214.61141 -965.33996 653.54119 765.83593 164.00427 0 -562.23222 513033.51 -515020 -1327.8381 25735.912 306.08499 0.88668411 334.15679 301.62884 0.88668411
|
|
1800 48.463113 633.70382 1649.9701 221.50091 -1016.2663 659.96781 745.28779 159.23213 0 -549.62971 512990.43 -515021.55 -1220.9829 25730.022 315.99137 0.72802345 326.79654 314.40852 0.72802345
|
|
1820 48.984029 633.58292 1659.156 222.73407 -1025.573 665.57877 731.85128 149.46328 0 -533.84488 512983.77 -515022.39 259.29033 25722.788 317.77089 0.68459607 313.70692 318.65732 0.68459607
|
|
1840 49.535432 632.84896 1602.3796 215.1121 -969.53059 677.68273 790.85762 153.52845 0 -510.95603 512938.27 -515018.91 271.83168 25716.16 306.91304 0.62307528 301.73642 307.97704 0.62193772
|
|
1860 50.131212 631.44034 1614.3342 216.71695 -982.89384 704.07775 755.95641 164.4832 0 -496.35082 512910.85 -515021.91 193.91175 25710.384 309.1988 0.63700741 295.94067 311.60525 0.63654587
|
|
1880 50.855644 629.18958 1597.9323 214.51508 -968.74275 705.91154 777.10222 163.27419 0 -490.72673 512895.73 -515020.04 -974.53867 25705.004 306.00767 0.74633313 296.65573 307.7641 0.74633313
|
|
1900 51.442767 625.97644 1641.4591 220.35835 -1015.4827 686.52567 770.03702 156.74058 0 -497.98541 512884.62 -515015.42 634.14021 25698.897 314.30703 0.85093529 303.58173 316.29697 0.85093529
|
|
1920 52.143124 621.81199 1629.0055 218.68651 -1007.1935 697.66793 744.88149 154.37261 0 -496.80305 512905.46 -515012.77 706.77423 25693.859 311.83949 1.0371868 309.16955 312.48998 1.0372355
|
|
1940 52.903306 616.46004 1627.6423 218.50351 -1011.1823 701.93564 779.10792 151.5545 0 -486.4562 512854.72 -515012.04 -356.74685 25690.093 311.50393 1.2116518 310.99764 311.79486 1.2113866
|
|
1960 53.626542 609.78344 1638.9504 220.02157 -1029.167 696.4213 776.28011 154.35764 0 -474.71134 512832.29 -515013.81 -303.73538 25686.165 313.59711 1.3852662 315.5116 313.48837 1.3852662
|
|
1980 54.31028 600.96661 1637.173 219.78295 -1036.2064 718.42192 759.0789 153.6092 0 -472.50282 512815.84 -515010.66 -151.6766 25681.92 313.21609 1.4792586 321.24113 312.09275 1.4792586
|
|
2000 54.986641 589.81965 1648.0734 221.24629 -1058.2538 690.75922 747.98481 160.84305 0 -487.54224 512840.7 -515011 980.73982 25677.907 315.36457 1.3399431 321.77651 314.51049 1.3399431
|
|
Loop time of 54.9868 on 4 procs for 2000 steps with 3000 atoms
|
|
|
|
Performance: 1.571 ns/day, 15.274 hours/ns, 36.372 timesteps/s
|
|
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 27.901 | 28.34 | 29.027 | 7.9 | 51.54
|
|
Bond | 0.92918 | 0.94546 | 0.97217 | 1.7 | 1.72
|
|
Kspace | 14.647 | 15.356 | 15.836 | 11.2 | 27.93
|
|
Neigh | 1.6543 | 1.6584 | 1.6622 | 0.2 | 3.02
|
|
Comm | 1.5279 | 1.6227 | 1.7184 | 5.6 | 2.95
|
|
Output | 0.022354 | 0.027337 | 0.040941 | 4.8 | 0.05
|
|
Modify | 5.7813 | 6.226 | 6.5243 | 12.2 | 11.32
|
|
Other | | 0.8108 | | | 1.47
|
|
|
|
Nlocal: 750.000 ave 763 max 736 min
|
|
Histogram: 1 0 0 0 1 0 1 0 0 1
|
|
Nghost: 6184.00 ave 6204 max 6165 min
|
|
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
Neighs: 185088.0 ave 189615 max 180533 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 740354
|
|
Ave neighs/atom = 246.78467
|
|
Ave special neighs/atom = 10.500000
|
|
Neighbor list builds = 63
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:55
|