287 lines
28 KiB
Groff
287 lines
28 KiB
Groff
LAMMPS (27 Nov 2018)
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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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read_data data.ethanol
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orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
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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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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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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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comm_modify vel yes
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compute cTEMP_ATOM gATOMS temp
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compute cTEMP all temp/drude
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fix fDTDIR all drude/transform/direct
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fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
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fix fNPT gATOMS npt temp 300 ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
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fix fNPT gATOMS npt temp 300 300 100 iso ${vPRESS} ${vPRESS} 500
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fix fNPT gATOMS npt temp 300 300 100 iso 1 ${vPRESS} 500
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fix fNPT gATOMS npt temp 300 300 100 iso 1 1 500
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fix_modify fNPT temp cTEMP_ATOM press thermo_press
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WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1404)
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fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
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fix fNVT gDRUDES nvt temp 1 ${vTEMP_D} 100.0
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fix fNVT gDRUDES nvt temp 1 1 100.0
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fix fDTINV all drude/transform/inverse
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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]
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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:321)
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G vector (1/distance) = 0.379738
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grid = 30 30 30
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0289979
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estimated relative force accuracy = 8.73262e-05
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using double precision FFTs
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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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Per MPI rank memory allocation (min/avg/max) = 22.48 | 22.48 | 22.48 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]
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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
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20 0.82186079 11385.283 5995.2608 804.83624 5390.0219 2039.7455 2312.5467 131.6964 0 1710.3725 514098.33 -514902.67 75869.034 22408.215 975.27381 406.07545
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40 1.7293625 9812.345 6009.1868 806.70574 3803.1582 1442.3552 1826.1503 275.19417 0 1288.22 513934.99 -514963.75 48672.13 22980.211 1057.0198 221.56388
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60 2.5726278 8857.8006 5779.5918 775.88366 3078.2088 1190.8886 1938.5953 328.68401 0 619.17987 513971 -514970.14 39706.347 23441.277 1050.8999 133.14459
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80 3.4535189 8115.6222 5997.8743 805.18709 2117.7479 901.83124 1587.5299 325.40736 0 288.22238 513957.46 -514942.7 37586.493 23835.221 1111.6406 89.055348
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100 4.2757752 7496.057 5770.3042 774.63685 1725.7528 829.61731 1420.6409 325.39973 0 62.226626 514051.66 -514963.79 27290.384 24226.433 1080.2534 60.498681
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120 5.1343639 6986.3331 5396.8054 724.49634 1589.5277 678.23213 1535.5139 325.88286 0 -9.8121501 514027.1 -514967.39 21714.378 24578.965 1016.2738 42.716174
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140 5.9375162 6548.6966 5126.4765 688.20593 1422.2201 724.92776 1477.7366 315.11557 0 -99.615083 513960.65 -514956.6 19741.549 24878.09 969.48208 30.977308
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160 6.7352271 6130.9708 5000.2242 671.25714 1130.7466 703.21482 1302.0806 314.9338 0 -258.62211 514042.38 -514973.24 23045.182 25144.056 948.68855 23.022183
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180 7.5256455 5749.5567 4700.6896 631.046 1048.867 674.90328 1301.3631 310.04329 0 -326.92492 514044.37 -514954.88 14218.695 25401.78 893.70987 17.322259
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200 8.3062081 5429.1755 4392.2849 589.64408 1036.8906 611.96666 1296.169 303.15486 0 -300.5535 514093.83 -514967.68 10827.179 25624.937 836.11247 13.764989
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220 9.0794528 5133.41 4290.3608 575.96124 843.04924 572.47213 1261.7692 289.97557 0 -383.86544 514078.49 -514975.79 12503.3 25816.637 817.71346 11.104784
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240 9.8436809 4849.9512 4119.9044 553.07825 730.04677 553.72774 1263.639 278.92306 0 -487.89901 514091.57 -514969.91 10886.302 25998.932 785.78404 9.3606461
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260 10.605034 4583.5435 3910.7331 524.99797 672.81042 541.41982 1175.0582 273.43969 0 -475.41044 514139.92 -514981.62 8078.6171 26172.119 746.49788 7.4648407
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280 11.362397 4348.81 3691.9428 495.62637 656.86725 598.7722 1148.0372 278.86509 0 -444.28194 514045.6 -514970.12 5115.8688 26326.635 704.97777 6.4789284
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300 12.115575 4128.489 3579.1998 480.49114 549.2892 583.98038 1089.487 267.65383 0 -457.0616 514043.78 -514978.55 8341.4597 26460.833 683.88483 5.2652332
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320 12.823282 3913.3823 3456.6176 464.03504 456.76476 556.22095 1103.3421 263.7791 0 -485.68641 514000.55 -514981.44 9109.6369 26597.284 660.68384 4.5691163
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340 13.570274 3712.2734 3258.0793 437.38219 454.19409 533.60879 1068.9434 271.82635 0 -454.64507 514002.17 -514967.71 7179.0605 26741.746 622.91874 3.8804069
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360 14.315206 3532.9579 3023.6802 405.91518 509.27768 522.48836 1104.2686 276.28278 0 -456.22486 514036.79 -514974.33 4545.215 26882.126 578.23151 3.3025371
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380 15.055002 3366.746 2970.7631 398.8113 395.98299 508.12217 1059.1562 257.91185 0 -499.79406 514032.85 -514962.26 5636.5329 27008.105 568.28965 2.830075
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400 15.75335 3204.5091 2873.415 385.74277 331.09416 543.77882 1018.7946 231.10838 0 -519.43553 514029.65 -514972.81 7243.9791 27130.53 549.73386 2.5825543
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420 16.480976 3050.3022 2775.7673 372.63402 274.53487 517.37336 953.14854 225.86836 0 -505.67105 514057.58 -514973.77 4018.2502 27257.578 531.12039 2.3356262
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440 17.20372 2915.9612 2639.1922 354.29944 276.76899 507.07374 983.90795 236.07195 0 -534.71742 514060.31 -514975.87 1699.7076 27372.134 505.04906 2.0779128
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460 17.925103 2787.2795 2609.7668 350.34921 177.51264 485.49348 933.6558 234.43516 0 -560.63202 514070.07 -514985.51 3390.2752 27466.686 499.52337 1.8090485
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480 18.647898 2662.2222 2514.1136 337.50821 148.10854 464.53566 928.19247 239.15967 0 -570.39028 514071.12 -514984.5 5075.4159 27556.806 481.25552 1.6478036
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500 19.332267 2540.2584 2432.8576 326.59997 107.40071 473.20947 888.84623 239.12328 0 -565.53809 514057.83 -514986.07 3129.6192 27653.186 465.74774 1.486379
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520 20.047809 2431.9884 2374.7243 318.79583 57.264134 460.05267 838.76564 228.73042 0 -579.0486 514094.39 -514985.63 462.28535 27743.092 454.64978 1.3782218
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540 20.762916 2328.6134 2274.6313 305.35881 53.982075 473.12149 875.45698 220.60795 0 -604.15461 514076.11 -514987.16 2622.3468 27815.745 435.47546 1.3461692
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560 21.477821 2228.4408 2278.1084 305.82559 -49.667558 455.45537 820.96545 214.46954 0 -604.66916 514053.07 -514988.96 3774.7454 27887.17 436.23203 1.136117
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580 22.156966 2134.2145 2127.7975 285.64705 6.4169804 480.53632 836.99951 218.25579 0 -563.43994 514020.11 -514986.04 1347.9073 27963.805 407.4267 1.1136558
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600 22.868461 2048.3341 2102.8549 282.29862 -54.520854 486.1799 795.85772 224.19443 0 -574.58492 514004 -514990.16 -100.5692 28031.415 402.6784 1.0360651
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620 23.582384 1967.2649 2050.2745 275.23994 -83.009549 477.31366 785.52916 222.26776 0 -570.5843 513998.54 -514996.08 1809.6235 28084.448 392.60381 1.0239108
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640 24.25969 1887.8882 1984.0464 266.34912 -96.158235 482.78351 800.40092 220.19212 0 -557.48535 513952.64 -514994.69 3804.7495 28138.319 379.94961 0.92618662
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660 24.968904 1812.5853 1960.7266 263.21855 -148.1413 497.47994 750.65798 215.15703 0 -556.35598 513938.64 -514993.72 1173.0953 28202.964 375.50038 0.8766551
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680 25.642951 1744.2287 1912.3074 256.71848 -168.07864 497.12304 725.28297 210.74936 0 -554.7656 513943.75 -514990.22 81.489372 28262.329 366.24876 0.80553628
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700 26.349596 1677.5524 1912.8593 256.79258 -235.30692 490.36723 720.72019 204.81758 0 -570.32399 513908.13 -514989.01 2139.1872 28311.757 366.38002 0.74614938
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720 27.054473 1611.7133 1859.3776 249.61291 -247.66437 499.44111 727.86981 195.52975 0 -552.65485 513871.24 -514989.09 3009.9637 28365.384 356.12743 0.74621105
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740 27.725048 1549.685 1790.3493 240.34617 -240.66425 496.25123 737.75419 180.00468 0 -548.11159 513879.93 -514986.49 718.56841 28427.109 342.91326 0.7024951
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760 28.446277 1492.9982 1801.2374 241.80786 -308.23923 502.49459 708.38808 172.24218 0 -560.93888 513860.87 -514991.3 -859.12137 28481.474 345.01555 0.6674887
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780 29.148375 1436.9239 1823.9643 244.85884 -387.0404 509.26814 663.93976 171.61087 0 -556.48284 513815.66 -514991.04 1168.7449 28521.446 349.36331 0.6885803
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800 29.818515 1382.5968 1737.4206 233.24074 -354.82378 513.00178 695.57772 172.42262 0 -552.28591 513804.68 -514988.22 1805.011 28561.249 332.78321 0.66397175
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820 30.524059 1332.0207 1689.2759 226.77754 -357.25521 509.51717 686.84564 172.57648 0 -548.44359 513812.21 -514989.96 -66.311617 28604.787 323.58511 0.59083949
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840 31.201142 1285.6252 1683.5729 226.01193 -397.94769 507.59079 662.90068 169.36995 0 -553.69874 513804.36 -514988.47 -621.19538 28640.472 322.48932 0.59667555
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860 31.914963 1240.0349 1703.7814 228.72483 -463.74645 497.11887 658.78716 169.54588 0 -569.52851 513767.79 -514987.46 792.58789 28666.426 326.36247 0.59868606
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880 32.585058 1195.4713 1670.1212 224.2061 -474.64983 499.64545 651.51445 170.02281 0 -554.71997 513740.96 -514982.07 1233.1339 28693.075 319.91881 0.57749338
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900 33.283366 1153.5526 1643.4626 220.62731 -489.90999 500.29806 640.14014 177.39649 0 -558.06916 513735.19 -514984.87 -525.66059 28722.393 314.81615 0.5591618
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920 33.951266 1114.6093 1618.9458 217.33604 -504.3365 511.75888 633.60684 175.10475 0 -554.17306 513720.73 -514991.36 -1519.3862 28743.137 310.10475 0.58591773
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940 34.650169 1076.5361 1629.6248 218.76965 -553.08868 510.90659 619.76241 167.78799 0 -557.43468 513695.73 -514989.85 296.76427 28751.218 312.16525 0.55489087
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960 35.315701 1040.3478 1609.1044 216.01487 -568.7566 511.15544 602.92746 166.01646 0 -548.67061 513692.97 -514993.15 742.32048 28759.401 308.22081 0.57967815
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980 36.013822 1006.0783 1560.5473 209.49631 -554.46902 516.03243 629.22012 171.82488 0 -544.97376 513663.64 -514990.21 -1243.6962 28769.845 298.9291 0.54046046
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1000 36.709116 974.24875 1558.0215 209.15723 -583.77273 506.6472 601.9316 165.11551 0 -553.06573 513688.1 -514992.5 -1282.1536 28770.759 298.43904 0.55412832
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1020 37.34906 943.47684 1567.4776 210.42667 -624.00074 507.7679 618.07297 152.13649 0 -569.64661 513661.22 -514993.55 -186.03132 28762.516 300.24615 0.56731507
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1040 38.021245 913.48747 1599.9646 214.7879 -686.47709 487.43669 574.25818 153.42118 0 -593.34764 513684.82 -514993.06 479.26449 28754.262 306.47982 0.55368609
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1060 38.667195 884.53789 1558.1773 209.17815 -673.63945 500.21603 593.70139 157.67768 0 -604.58442 513672.34 -514992.99 -2207.1953 28748.02 298.45285 0.59162362
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1080 39.342256 857.28828 1538.9142 206.59217 -681.62596 503.64978 574.76485 165.14388 0 -584.10927 513643.02 -514984.09 -1836.7583 28728.357 294.75731 0.59805527
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1100 39.987321 832.19678 1479.2179 198.57822 -647.02114 514.08633 608.91942 165.26491 0 -569.63464 513616.87 -514982.52 -27.127273 28698.734 283.30588 0.61555857
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1120 40.665662 809.16107 1516.8748 203.63348 -707.71373 513.27211 567.99212 169.86948 0 -560.7949 513584.25 -514982.3 -372.41735 28671.493 290.52752 0.60920143
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1140 41.313559 787.50744 1484.3806 199.27128 -696.87314 526.25364 582.78208 167.73401 0 -550.7679 513559.52 -514982.4 -1728.2274 28644.545 284.28679 0.6360583
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1160 41.993408 767.41852 1497.6302 201.04998 -730.21173 515.9345 580.51745 159.02047 0 -534.99467 513529.39 -514980.08 -1872.4418 28608.964 286.81617 0.66081293
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1180 42.642904 750.18943 1492.2376 200.32605 -742.04816 532.34349 570.6807 154.35233 0 -512.26701 513492.93 -514980.09 926.11765 28566.848 285.74878 0.73922998
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1200 43.293101 735.32682 1504.5521 201.97921 -769.22524 536.2319 594.47464 155.80234 0 -515.01641 513442.47 -514983.19 33.948973 28534.509 288.11106 0.73558261
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1220 43.977824 720.73905 1495.8029 200.80467 -775.06381 558.11107 561.07651 159.20703 0 -503.03817 513434.59 -514985.01 -986.07615 28506.699 286.43244 0.73880049
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1240 44.630923 707.60909 1486.697 199.58224 -779.08789 564.73341 574.9815 160.19665 0 -467.65622 513371.76 -514983.1 39.386144 28476.751 284.65743 0.8073656
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1260 45.316338 696.90935 1495.2634 200.73224 -798.35401 576.91144 565.71232 154.53813 0 -455.98096 513344.03 -514983.57 859.74504 28450.875 286.27774 0.85844048
|
|
1280 45.972141 687.90416 1485.152 199.37484 -797.24786 581.1043 593.28449 150.90626 0 -447.852 513310.83 -514985.52 746.2051 28434.182 284.33627 0.86567683
|
|
1300 46.659596 680.05111 1479.108 198.56346 -799.05687 585.50039 589.75255 148.14575 0 -422.7668 513283.23 -514982.92 -524.66474 28424.119 283.14576 0.93998516
|
|
1320 47.315349 673.52979 1476.4577 198.20767 -802.9279 572.81659 595.26192 147.37054 0 -424.83034 513287.53 -514981.08 106.77633 28412.923 282.64612 0.92033657
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|
1340 48.004338 668.69073 1484.7214 199.31704 -816.03069 582.3039 588.40727 153.74406 0 -434.27973 513271.16 -514977.36 731.28971 28403.842 284.19266 1.0081579
|
|
1360 48.666622 665.51033 1519.3878 203.97084 -853.87752 575.99453 554.12668 159.19953 0 -458.43153 513293.36 -514978.13 422.98973 28400.634 290.81807 1.0553453
|
|
1380 49.357293 663.82821 1467.8065 197.04629 -803.97832 578.21925 592.65789 156.17923 0 -458.90398 513308.34 -514980.47 -203.04754 28400.637 280.90634 1.1101023
|
|
1400 50.048356 663.49309 1516.9007 203.63695 -853.40759 571.04838 580.61589 146.23345 0 -462.76173 513293.95 -514982.5 -448.98731 28399.279 290.29749 1.1575012
|
|
1420 50.708454 664.15896 1499.9167 201.35693 -835.75773 566.58488 603.52748 148.50712 0 -471.56553 513299.67 -514982.48 260.66933 28395.449 287.02615 1.1936028
|
|
1440 51.401936 665.7749 1505.3913 202.09187 -839.61636 568.31696 588.02115 157.51085 0 -462.77296 513294.54 -514985.23 686.32226 28393.937 288.0844 1.1731726
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|
1460 52.062043 668.60203 1501.3101 201.54398 -832.70805 581.33476 579.96642 157.99886 0 -456.96282 513291.57 -514986.61 -271.294 28396.763 287.25414 1.2848928
|
|
1480 52.756437 672.78069 1509.7227 202.67334 -836.94203 577.59283 567.71153 162.7344 0 -467.11093 513309.03 -514986.9 -936.72661 28397.351 288.85976 1.3014708
|
|
1500 53.420877 678.15981 1516.2442 203.54882 -838.08436 568.973 592.07243 169.01021 0 -495.80017 513315.7 -514988.04 88.20689 28392.187 290.08472 1.3603151
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|
1520 54.114697 684.70508 1526.4386 204.91738 -841.73356 557.42832 581.42465 168.54996 0 -496.59211 513336.95 -514989.5 515.33669 28387.812 292.03285 1.3747328
|
|
1540 54.776816 692.26725 1535.4798 206.13111 -843.21253 551.89278 584.81969 156.31938 0 -472.91843 513327.8 -514991.12 -260.08916 28386.831 293.74312 1.4282442
|
|
1560 55.471466 700.38373 1542.1981 207.03301 -841.81433 551.6024 611.83194 152.66068 0 -499.25336 513334.3 -514992.96 -881.89875 28383.701 295.04052 1.4061086
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|
1580 56.134557 708.58784 1550.4384 208.13924 -841.85055 556.69767 582.39421 162.30767 0 -515.06887 513365.13 -514993.31 317.46976 28375.679 296.61441 1.4196493
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|
1600 56.831572 717.16972 1560.1894 209.44826 -843.01966 549.14904 592.56757 172.02873 0 -494.96769 513331.32 -514993.12 268.64262 28369.888 298.46813 1.4559812
|
|
1620 57.496371 726.01824 1544.6646 207.36413 -818.64636 564.25447 620.2534 171.6366 0 -481.33955 513299.03 -514992.48 -928.98251 28365.608 295.50693 1.4211187
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|
1640 58.192956 734.97748 1599.5833 214.73672 -864.60585 559.51067 584.21101 166.15126 0 -484.99381 513300.49 -514989.98 -395.19323 28356.094 306.02332 1.448322
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|
1660 58.859821 743.85098 1568.6598 210.58537 -824.80879 567.20594 620.40617 159.81333 0 -485.47565 513302.38 -514989.14 275.6277 28344.463 300.08676 1.4680092
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|
1680 59.556888 752.397 1614.4574 216.7335 -862.06044 567.74587 617.24576 156.34105 0 -474.64789 513259.55 -514988.29 153.36452 28335.561 308.89368 1.4040884
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|
1700 60.222487 760.11363 1574.8766 211.41996 -814.76301 589.13636 635.26767 165.24375 0 -441.39255 513225.54 -514988.56 -449.5961 28328.169 301.30175 1.4138952
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|
1720 60.92238 767.32908 1633.2653 219.25837 -865.93623 593.92768 614.12149 168.83762 0 -435.93625 513180.07 -514986.96 625.88498 28319.407 312.50976 1.3794422
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|
1740 61.588997 773.58335 1604.1264 215.34661 -830.5431 611.54553 634.6288 170.13873 0 -425.1955 513161.11 -514982.77 1258.1591 28315.688 306.93109 1.3623528
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|
1760 62.288118 778.46232 1604.1065 215.34394 -825.64421 601.28947 635.92844 169.10255 0 -409.79824 513164.39 -514986.55 923.97553 28321.077 306.93241 1.3503708
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|
1780 62.95488 782.68573 1585.9867 212.91143 -803.30098 634.82805 637.66853 173.52039 0 -396.05083 513134.96 -514988.23 308.41322 28332.765 303.45213 1.3659282
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|
1800 63.656662 786.45168 1632.4834 219.1534 -846.0317 626.46808 612.859 170.73849 0 -389.28328 513124.73 -514991.55 434.99541 28346.181 312.38153 1.3288883
|
|
1820 64.322505 789.07103 1622.34 217.7917 -833.26902 631.84388 628.97419 164.08777 0 -403.37081 513135.19 -514989.99 1423.3137 28362.768 310.45751 1.2810964
|
|
1840 65.020631 790.43307 1598.2845 214.56235 -807.85142 593.52496 652.49021 167.51591 0 -408.69698 513177.63 -514990.32 862.95994 28387.747 305.87197 1.2204936
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|
1860 65.687176 791.36821 1585.9825 212.91087 -794.61429 619.37616 661.00216 170.47785 0 -410.28902 513156.18 -514991.36 -22.140042 28417.059 303.51149 1.2255437
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|
1880 66.353485 791.94788 1630.1749 218.8435 -838.22706 591.52981 652.79092 178.67552 0 -433.7293 513160.08 -514987.57 -35.653011 28444.349 312.01504 1.151451
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|
1900 67.051143 791.5025 1611.2186 216.2987 -819.71613 604.66631 614.52658 185.27138 0 -426.58089 513192.07 -514989.67 1492.9051 28470.603 308.39205 1.1258287
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|
1920 67.749766 789.33745 1638.8687 220.0106 -849.53124 604.75057 634.21383 186.54046 0 -427.33715 513139.73 -514987.43 863.10157 28504.605 313.697 1.1156351
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|
1940 68.417711 786.91982 1566.7995 210.33564 -779.87972 606.00187 648.68271 182.72186 0 -430.75201 513205.37 -514991.9 -1132.9713 28541.397 299.9167 1.0327394
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|
1960 69.114583 784.25672 1592.2094 213.7468 -807.95267 595.81907 669.03472 172.75782 0 -436.10776 513181.4 -514990.86 78.431195 28569.12 304.79729 1.0106551
|
|
1980 69.778898 780.04995 1637.1409 219.77865 -857.09092 606.44426 629.01991 163.80784 0 -440.75819 513180.63 -514996.23 1330.6593 28595.247 313.42473 0.97808647
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|
2000 70.476083 774.653 1633.3807 219.27386 -858.72771 607.3352 611.62149 162.37854 0 -449.5387 513203.88 -514994.4 -192.50999 28627.445 312.71969 0.94122657
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|
Loop time of 70.4761 on 1 procs for 2000 steps with 3000 atoms
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|
|
|
Performance: 1.226 ns/day, 19.577 hours/ns, 28.378 timesteps/s
|
|
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 43.881 | 43.881 | 43.881 | 0.0 | 62.26
|
|
Bond | 1.8093 | 1.8093 | 1.8093 | 0.0 | 2.57
|
|
Kspace | 10.585 | 10.585 | 10.585 | 0.0 | 15.02
|
|
Neigh | 2.3196 | 2.3196 | 2.3196 | 0.0 | 3.29
|
|
Comm | 0.38965 | 0.38965 | 0.38965 | 0.0 | 0.55
|
|
Output | 0.0086887 | 0.0086887 | 0.0086887 | 0.0 | 0.01
|
|
Modify | 11.438 | 11.438 | 11.438 | 0.0 | 16.23
|
|
Other | | 0.04561 | | | 0.06
|
|
|
|
Nlocal: 3000 ave 3000 max 3000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 10476 ave 10476 max 10476 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 658684 ave 658684 max 658684 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 658684
|
|
Ave neighs/atom = 219.561
|
|
Ave special neighs/atom = 10.5
|
|
Neighbor list builds = 65
|
|
Dangerous builds = 0
|
|
Total wall time: 0:01:10
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