forked from lijiext/lammps
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 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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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 = 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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Per MPI rank memory allocation (min/avg/max) = 15.7 | 15.72 | 15.75 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 0.26940155 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 0.56039548 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 0.88414049 8857.8007 5779.5918 775.88366 3078.2089 1190.8886 1938.5954 328.68401 0 619.17987 513971 -514970.14 39706.347 23441.277 1050.8999 133.14459
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80 1.1696272 8115.6221 5997.8743 805.18709 2117.7478 901.83126 1587.5299 325.40736 0 288.22238 513957.46 -514942.7 37586.493 23835.221 1111.6406 89.055345
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100 1.4401748 7496.0571 5770.3042 774.63685 1725.7529 829.6173 1420.6409 325.39973 0 62.226624 514051.66 -514963.79 27290.384 24226.433 1080.2534 60.498679
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120 1.7223158 6986.3333 5396.8053 724.49634 1589.528 678.23214 1535.5139 325.88286 0 -9.8121501 514027.1 -514967.39 21714.378 24578.965 1016.2738 42.716172
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140 1.9845128 6548.697 5126.4765 688.20593 1422.2205 724.92774 1477.7367 315.11557 0 -99.615085 513960.65 -514956.6 19741.55 24878.09 969.48208 30.977306
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160 2.2419188 6130.9704 5000.2242 671.25714 1130.7463 703.21482 1302.0806 314.9338 0 -258.62211 514042.38 -514973.24 23045.181 25144.056 948.68855 23.022185
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180 2.4937162 5749.5572 4700.6896 631.046 1048.8675 674.90328 1301.3631 310.04329 0 -326.92492 514044.37 -514954.88 14218.696 25401.78 893.70987 17.322259
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200 2.7779307 5429.1755 4392.2849 589.64408 1036.8906 611.96667 1296.169 303.15487 0 -300.55349 514093.83 -514967.68 10827.18 25624.937 836.11247 13.764988
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220 3.0248075 5133.4101 4290.3608 575.96124 843.04929 572.47215 1261.7692 289.97559 0 -383.86544 514078.49 -514975.79 12503.299 25816.637 817.71346 11.104783
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240 3.2623236 4849.9512 4119.9045 553.07826 730.04673 553.72776 1263.639 278.92307 0 -487.89902 514091.57 -514969.91 10886.301 25998.932 785.78405 9.3606436
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260 3.4997547 4583.5434 3910.7331 524.99797 672.81028 541.41985 1175.0582 273.43967 0 -475.41047 514139.92 -514981.62 8078.6153 26172.119 746.49788 7.4648392
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280 3.7359712 4348.8096 3691.9428 495.62637 656.86681 598.77221 1148.0372 278.86509 0 -444.28193 514045.6 -514970.12 5115.867 26326.635 704.97778 6.478926
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300 3.9722769 4128.4892 3579.1998 480.49114 549.28936 583.98039 1089.487 267.65383 0 -457.0616 514043.78 -514978.55 8341.4601 26460.833 683.88483 5.2652305
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320 4.1924908 3913.3825 3456.6177 464.03505 456.76481 556.22097 1103.342 263.77912 0 -485.6864 514000.55 -514981.44 9109.6369 26597.284 660.68387 4.569117
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340 4.4220572 3712.2735 3258.0794 437.3822 454.19406 533.60886 1068.9435 271.82625 0 -454.64506 514002.17 -514967.71 7179.0608 26741.746 622.91875 3.8804079
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360 4.651022 3532.9576 3023.6802 405.91518 509.27748 522.48821 1104.2686 276.28277 0 -456.22485 514036.79 -514974.33 4545.2157 26882.126 578.2315 3.3025369
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380 4.8867376 3366.7464 2970.763 398.8113 395.98341 508.12225 1059.1562 257.91185 0 -499.7941 514032.85 -514962.26 5636.5327 27008.105 568.28964 2.8300765
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400 5.1070464 3204.509 2873.4151 385.74278 331.09386 543.77873 1018.7946 231.10847 0 -519.43554 514029.65 -514972.81 7243.9777 27130.53 549.73389 2.582555
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420 5.3353672 3050.3029 2775.7676 372.63405 274.53536 517.37318 953.14843 225.86866 0 -505.67104 514057.59 -514973.77 4018.2518 27257.578 531.12044 2.3356247
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440 5.5616498 2915.9614 2639.1925 354.29947 276.76893 507.07348 983.90798 236.07196 0 -534.7174 514060.31 -514975.87 1699.7058 27372.134 505.04911 2.0779123
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460 5.7944629 2787.2801 2609.7652 350.34899 177.51494 485.49336 933.65567 234.4359 0 -560.632 514070.07 -514985.51 3390.2812 27466.685 499.52306 1.8090438
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480 6.0186839 2662.2225 2514.1129 337.50812 148.10954 464.53577 928.19233 239.15956 0 -570.39024 514071.12 -514984.5 5075.4176 27556.806 481.25539 1.6478044
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500 6.2357466 2540.259 2432.8587 326.60011 107.40032 473.20958 888.84591 239.12382 0 -565.53821 514057.83 -514986.07 3129.6111 27653.186 465.74794 1.4863829
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520 6.462676 2431.9888 2374.7256 318.79601 57.263157 460.05319 838.76524 228.73041 0 -579.04849 514094.39 -514985.63 462.28097 27743.092 454.65004 1.3782188
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540 6.6893921 2328.6141 2274.6316 305.35885 53.982526 473.12143 875.45686 220.60764 0 -604.15443 514076.11 -514987.16 2622.3509 27815.745 435.4755 1.3461673
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560 6.915879 2228.4408 2278.108 305.82554 -49.667226 455.45527 820.9654 214.46985 0 -604.66926 514053.07 -514988.96 3774.7446 27887.17 436.23196 1.1361161
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580 7.129838 2134.2136 2127.7972 285.64701 6.4164029 480.53569 836.9992 218.2561 0 -563.43996 514020.11 -514986.04 1347.8991 27963.805 407.42665 1.1136548
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600 7.3513916 2048.334 2102.8555 282.2987 -54.521528 486.17968 795.85755 224.19382 0 -574.58522 514004 -514990.17 -100.56264 28031.415 402.67851 1.0360672
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620 7.571908 1967.2653 2050.2743 275.23991 -83.008964 477.31341 785.52964 222.26773 0 -570.58461 513998.54 -514996.08 1809.6139 28084.448 392.60377 1.023916
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640 7.822695 1887.8873 1984.0468 266.34918 -96.159502 482.78324 800.4011 220.19183 0 -557.48586 513952.64 -514994.69 3804.7387 28138.319 379.94969 0.92618308
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660 8.0473323 1812.5849 1960.7275 263.21866 -148.14251 497.48053 750.6579 215.15723 0 -556.35642 513938.64 -514993.72 1173.0782 28202.964 375.50053 0.87666213
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680 8.2574785 1744.229 1912.3049 256.71816 -168.07594 497.12359 725.28373 210.75068 0 -554.76517 513943.75 -514990.22 81.483029 28262.329 366.2483 0.80553356
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700 8.4756997 1677.5494 1912.8562 256.79217 -235.30682 490.36725 720.72028 204.81842 0 -570.32326 513908.12 -514989.01 2139.1574 28311.757 366.37944 0.74614771
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720 8.6941352 1611.7137 1859.3792 249.61312 -247.66551 499.4419 727.86911 195.529 0 -552.65432 513871.24 -514989.09 3009.9813 28365.384 356.12774 0.74621707
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740 8.9091365 1549.6852 1790.3521 240.34656 -240.66693 496.25202 737.75393 180.00372 0 -548.11093 513879.92 -514986.49 718.57423 28427.108 342.91382 0.70248974
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760 9.1269078 1492.9984 1801.2402 241.80823 -308.24181 502.49565 708.38773 172.24112 0 -560.93884 513860.87 -514991.3 -859.1512 28481.473 345.01608 0.66749339
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780 9.3445795 1436.924 1823.9645 244.85885 -387.04046 509.26901 663.94064 171.61073 0 -556.48262 513815.66 -514991.04 1168.7425 28521.446 349.36333 0.68859382
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800 9.5536196 1382.5971 1737.4248 233.2413 -354.82766 513.0037 695.57852 172.42075 0 -552.28635 513804.68 -514988.22 1805.0199 28561.249 332.78401 0.66398258
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820 9.778646 1332.0198 1689.275 226.77742 -357.25518 509.51804 686.84757 172.57573 0 -548.44337 513812.21 -514989.96 -66.330382 28604.787 323.58493 0.59085762
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840 9.9888568 1285.6245 1683.5728 226.01192 -397.9483 507.59294 662.89974 169.37203 0 -553.69839 513804.35 -514988.47 -621.21477 28640.472 322.48931 0.59668678
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860 10.20852 1240.0357 1703.7808 228.72476 -463.74517 497.12172 658.78743 169.54895 0 -569.53018 513767.79 -514987.46 792.62408 28666.425 326.36236 0.5987066
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880 10.41846 1195.4711 1670.1197 224.2059 -474.64858 499.64663 651.5165 170.02534 0 -554.71869 513740.96 -514982.08 1233.144 28693.074 319.91853 0.57749627
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900 10.636871 1153.5523 1643.4571 220.62657 -489.90477 500.29822 640.14056 177.40242 0 -558.06881 513735.19 -514984.87 -525.65607 28722.392 314.8151 0.5591483
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920 10.892932 1114.609 1618.9439 217.33579 -504.33488 511.75888 633.60856 175.1138 0 -554.17472 513720.72 -514991.36 -1519.4599 28743.136 310.10438 0.58594249
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940 11.111583 1076.5388 1629.6394 218.77161 -553.10061 510.90787 619.76339 167.7895 0 -557.43647 513695.72 -514989.85 296.67789 28751.217 312.16803 0.5549268
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960 11.321271 1040.3467 1609.1144 216.01622 -568.76774 511.14781 602.93181 166.00661 0 -548.6701 513692.97 -514993.16 742.31157 28759.398 308.22272 0.57970476
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980 11.542122 1006.0767 1560.5644 209.4986 -554.48764 516.02585 629.21936 171.81429 0 -544.97384 513663.64 -514990.21 -1243.6779 28769.841 298.93237 0.54048524
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1000 11.766886 974.24702 1558.0041 209.15489 -583.75705 506.64122 601.93463 165.12035 0 -553.064 513688.11 -514992.5 -1282.0718 28770.754 298.4357 0.55413455
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1020 11.970261 943.47512 1567.4558 210.42375 -623.98071 507.76272 618.07613 152.14193 0 -569.64333 513661.22 -514993.54 -185.99703 28762.511 300.24196 0.56735077
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1040 12.182541 913.49183 1599.9518 214.78618 -686.45996 487.4406 574.26298 153.41685 0 -593.34617 513684.82 -514993.05 479.3652 28754.257 306.47736 0.55370848
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1060 12.385323 884.5384 1558.1791 209.17839 -673.64068 500.22922 593.70741 157.65505 0 -604.58403 513672.33 -514992.98 -2207.1147 28748.016 298.45318 0.59162923
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1080 12.597323 857.28841 1538.9194 206.59286 -681.63097 503.67593 574.77226 165.12151 0 -584.10752 513643 -514984.09 -1836.8716 28728.353 294.7583 0.59804385
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1100 12.806903 832.2002 1479.2217 198.57873 -647.02154 514.11416 608.92484 165.24735 0 -569.63674 513616.86 -514982.53 -27.131764 28698.73 283.30662 0.61552981
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1120 13.021407 809.16206 1516.8721 203.63312 -707.71008 513.30089 567.99641 169.86685 0 -560.80062 513584.24 -514982.32 -372.41029 28671.488 290.52701 0.60920306
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1140 13.226424 787.50897 1484.3443 199.26641 -696.83535 526.29673 582.76992 167.79235 0 -550.76364 513559.47 -514982.41 -1728.2731 28644.54 284.27985 0.6360204
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1160 13.439471 767.42267 1497.5383 201.03765 -730.11567 515.96405 580.5165 159.12444 0 -534.97892 513529.33 -514980.08 -1872.3497 28608.958 286.79856 0.66079274
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1180 13.643181 750.19166 1492.1028 200.30795 -741.9111 532.36765 570.69633 154.43336 0 -512.25199 513492.9 -514980.06 926.80786 28566.842 285.72289 0.73932156
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1200 13.878355 735.34196 1504.4584 201.96663 -769.11641 536.29872 594.4765 155.773 0 -514.98695 513442.46 -514983.13 34.590808 28534.508 288.09313 0.73549598
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1220 14.095265 720.75191 1495.8784 200.81481 -775.12649 558.18322 561.11868 159.16072 0 -503.00794 513434.4 -514984.98 -986.83251 28506.707 286.44694 0.73874965
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1240 14.302587 707.62702 1486.8261 199.59958 -779.19911 564.76327 574.98748 160.18253 0 -467.67421 513371.66 -514983.12 38.339148 28476.761 284.68236 0.80695809
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1260 14.5169 696.93229 1495.1997 200.7237 -798.26742 576.84276 565.66929 154.59183 0 -456.04034 513344.28 -514983.61 859.97875 28450.881 286.26551 0.85851389
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|
1280 14.723275 687.92791 1485.1331 199.3723 -797.20519 581.04737 593.2454 150.87332 0 -447.80111 513310.98 -514985.55 747.71864 28434.188 284.33268 0.86557314
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|
1300 14.940926 680.08292 1479.193 198.57487 -799.11011 585.53803 589.87487 148.01029 0 -422.72639 513283.11 -514982.92 -525.51472 28424.13 283.16208 0.93995449
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|
1320 15.146466 673.56377 1476.0598 198.15425 -802.496 572.76673 595.29767 147.53133 0 -424.76316 513287.72 -514981.04 109.20091 28412.937 282.56994 0.92008603
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|
1340 15.360807 668.74056 1484.8781 199.33807 -816.13759 582.36447 588.33732 153.88508 0 -434.18175 513270.79 -514977.34 733.42094 28403.872 284.22277 1.0080038
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|
1360 15.565801 665.56738 1519.4405 203.97791 -853.8731 575.96075 554.2097 159.14168 0 -458.4083 513293.33 -514978.1 423.26533 28400.693 290.82823 1.0551985
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|
1380 15.785992 663.88904 1467.7833 197.04317 -803.89424 578.34934 592.76078 156.17583 0 -458.96296 513308.25 -514980.47 -202.88792 28400.724 280.90163 1.1107077
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|
1400 16.000381 663.53838 1516.5314 203.58738 -852.99304 571.11885 580.68736 146.25518 0 -462.81788 513294.24 -514982.47 -449.44011 28399.391 290.22677 1.1573629
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|
1420 16.208723 664.23926 1499.3076 201.27517 -835.06836 566.43752 603.59629 148.52977 0 -471.69399 513300.52 -514982.46 261.17724 28395.582 286.90991 1.1923832
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|
1440 16.424351 665.87924 1504.925 202.02927 -839.04575 568.21243 588.179 157.65461 0 -462.88044 513294.99 -514985.2 684.75502 28394.09 287.99547 1.1721041
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|
1460 16.630685 668.71536 1501.3751 201.55271 -832.6597 581.26842 579.88403 157.98256 0 -456.9524 513291.74 -514986.58 -272.14551 28396.923 287.26686 1.284286
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|
1480 16.851607 672.94191 1510.1794 202.73465 -837.23749 577.53887 567.63332 162.86706 0 -467.21952 513308.9 -514986.95 -937.06962 28397.511 288.94723 1.3016431
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|
1500 17.060401 678.34496 1516.5383 203.58831 -838.19335 568.9071 592.24094 169.15958 0 -495.91214 513315.52 -514988.11 85.894805 28392.343 290.14127 1.359925
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|
1520 17.280722 684.91448 1526.955 204.9867 -842.04054 557.53201 581.42008 168.46993 0 -496.76555 513336.83 -514989.52 513.1704 28387.948 292.13159 1.3753055
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|
1540 17.489951 692.4859 1536.0578 206.20871 -843.5719 552.11665 584.87851 156.09211 0 -473.22273 513327.75 -514991.18 -267.31574 28386.929 293.85398 1.4281354
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|
1560 17.713041 700.59595 1541.593 206.95178 -840.99701 551.44763 612.32187 152.35924 0 -499.17884 513335.07 -514993.01 -882.17955 28383.721 294.92477 1.4055318
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|
1580 17.929113 708.77379 1550.3407 208.12612 -841.56691 556.60852 582.39053 162.12325 0 -515.10224 513365.77 -514993.35 322.32831 28375.626 296.59534 1.4204419
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|
1600 18.144745 717.39964 1559.9665 209.41835 -842.56689 549.07216 592.74611 171.9088 0 -494.99998 513331.85 -514993.14 267.08424 28369.799 298.42556 1.4556193
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|
1620 18.363554 726.25369 1544.67 207.36486 -818.41631 564.24547 620.11593 171.47239 0 -481.42668 513299.67 -514992.5 -929.2129 28365.483 295.50817 1.4206365
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|
1640 18.578192 735.20307 1599.669 214.74822 -864.46597 559.44554 584.31101 166.36248 0 -485.25281 513300.68 -514990.01 -400.32794 28355.927 306.03975 1.4483397
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|
1660 18.788682 744.13508 1567.4804 210.42705 -823.34534 567.22939 620.98009 160.76689 0 -485.86239 513302.82 -514989.28 275.23727 28344.229 299.86144 1.466234
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|
1680 19.002967 752.73626 1613.0757 216.548 -860.33939 567.6576 617.82475 157.94412 0 -474.89518 513259.71 -514988.58 145.60417 28335.257 308.62904 1.4035192
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|
1700 19.208987 760.45858 1575.0294 211.44047 -814.57086 588.97206 634.68664 166.27782 0 -441.79702 513226.22 -514988.93 -455.69419 28327.746 301.33081 1.4144311
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|
1720 19.424031 767.76378 1634.9553 219.48525 -867.19156 594.28118 613.97792 169.57851 0 -435.89528 513178.39 -514987.52 624.6147 28318.833 312.83371 1.3795127
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|
1740 19.630425 774.0707 1607.3304 215.77673 -833.25975 612.27366 635.89702 170.90768 0 -425.06946 513156.42 -514983.69 1245.2476 28314.962 307.54418 1.3649994
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|
1760 19.88556 778.94063 1606.5499 215.67195 -827.60929 602.10334 636.54708 169.93908 0 -409.46967 513160.13 -514986.86 900.23197 28320.117 307.40099 1.3499664
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|
1780 20.156405 783.13015 1582.8925 212.49605 -799.76233 635.8022 637.81662 173.60641 0 -395.27083 513136.4 -514988.12 303.67422 28331.437 302.86049 1.3623691
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|
1800 20.394003 786.8472 1629.8795 218.80383 -843.03226 626.87797 613.50519 171.66383 0 -388.22631 513124.5 -514991.35 452.45767 28344.488 311.88054 1.3331104
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|
1820 20.604631 789.49317 1623.8201 217.99039 -834.32693 632.3375 629.50791 165.54164 0 -402.81199 513130.95 -514989.85 1435.9558 28360.845 310.74273 1.2776203
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|
1840 20.882926 790.84026 1595.8459 214.23498 -805.0056 593.44998 654.04584 168.32988 0 -408.05005 513177.2 -514989.98 869.17595 28385.701 305.40649 1.2158021
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|
1860 21.104003 791.82787 1587.2175 213.07667 -795.38968 618.69585 660.77302 168.60246 0 -408.77525 513157.18 -514991.87 14.63364 28414.975 303.75155 1.217843
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|
1880 21.318712 792.39264 1628.8097 218.66022 -836.41704 590.23683 653.83304 177.71688 0 -432.28625 513162.12 -514988.04 -17.001449 28442.457 311.75357 1.1508692
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|
1900 21.52406 792.00166 1611.7686 216.37254 -819.76695 604.55866 613.59005 183.84763 0 -425.02508 513192.41 -514989.15 1501.7473 28469.05 308.49923 1.1217532
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1920 21.740008 789.87504 1640.0559 220.16997 -850.18086 603.67271 634.84308 183.31253 0 -426.75252 513142.08 -514987.34 889.51113 28503.487 313.92438 1.1161317
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1940 21.949681 787.46267 1570.9429 210.89187 -783.48022 605.27114 651.32573 181.65051 0 -435.56723 513206.5 -514992.66 -1213.4071 28540.767 300.71188 1.0306517
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1960 22.16336 784.79852 1591.8755 213.70197 -807.07695 594.43439 669.69922 174.81078 0 -440.94269 513185.58 -514990.66 -9.1610879 28568.421 304.73308 1.0111234
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1980 22.368034 780.57674 1632.8138 219.19775 -852.23704 605.41038 630.06225 169.19473 0 -441.49651 513181.33 -514996.74 1265.2908 28593.818 312.59942 0.96826781
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|
2000 22.581326 775.20404 1636.2577 219.66008 -861.05366 609.0993 612.37884 163.97498 0 -448.27188 513197.01 -514995.24 -167.85231 28624.885 313.26825 0.94815628
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Loop time of 22.5814 on 4 procs for 2000 steps with 3000 atoms
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|
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Performance: 3.826 ns/day, 6.273 hours/ns, 88.568 timesteps/s
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97.4% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 10.479 | 10.867 | 11.348 | 9.5 | 48.12
|
|
Bond | 0.47013 | 0.48392 | 0.50035 | 1.7 | 2.14
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|
Kspace | 4.4559 | 4.9538 | 5.3493 | 14.5 | 21.94
|
|
Neigh | 0.65502 | 0.65523 | 0.65539 | 0.0 | 2.90
|
|
Comm | 0.47358 | 0.47448 | 0.47606 | 0.1 | 2.10
|
|
Output | 0.0062618 | 0.0089129 | 0.014062 | 3.2 | 0.04
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|
Modify | 5.0877 | 5.0948 | 5.1016 | 0.3 | 22.56
|
|
Other | | 0.04382 | | | 0.19
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|
|
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Nlocal: 750 ave 769 max 722 min
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|
Histogram: 1 0 0 0 0 1 0 0 1 1
|
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Nghost: 5829.25 ave 5873 max 5791 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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|
Neighs: 164687 ave 168810 max 157995 min
|
|
Histogram: 1 0 0 0 0 0 1 0 1 1
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|
|
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Total # of neighbors = 658749
|
|
Ave neighs/atom = 219.583
|
|
Ave special neighs/atom = 10.5
|
|
Neighbor list builds = 65
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:22
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