forked from lijiext/lammps
1214 lines
58 KiB
Plaintext
1214 lines
58 KiB
Plaintext
LAMMPS (30 Aug 2013)
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units metal
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atom_style atomic
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lattice diamond 3.6
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Lattice spacing in x,y,z = 3.6 3.6 3.6
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pair_style tersoff
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boundary s s f
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read_data tube_8_4.init
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Reading data file ...
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orthogonal box = (-4.34588 -4.34588 0) to (4.34588 4.34588 104.296)
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1 by 1 by 4 MPI processor grid
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1008 atoms
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1008 velocities
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# PARAMETERS-----------------------------
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variable L equal zhi-zlo
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variable R equal 12.1/2
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variable xhiFE equal 5.0*$R
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variable xhiFE equal 5.0*6.0499999999999998224
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variable xloFE equal -${xhiFE}
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variable xloFE equal -30.25
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variable yhiFE equal $R
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variable yhiFE equal 6.0499999999999998224
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variable yloFE equal -${xhiFE}
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variable yloFE equal -30.25
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variable zhiFE equal zhi
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variable zloFE equal zlo+10
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print "Length $L [${zloFE}, ${zhiFE}]"
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Length 104.29551668000000575 [10, 104.29551668000000575]
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variable E equal 10.0
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print "Electric field $E"
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Electric field 10
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variable drhodx equal 0.0001
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variable s equal 50
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# END -----------------------------------
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#pair_coeff * * SiC.tersoff C
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pair_coeff * * ../../../../potentials/SiC.tersoff C
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mass * 12.01
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# all atoms simulation
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region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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region feRegion block -30.25 ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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region feRegion block -30.25 30.25 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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region feRegion block -30.25 30.25 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box
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region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box
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region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 10 ${zhiFE} units box
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region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 10 104.29551668000000575 units box
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group internal region feRegion
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908 atoms in group internal
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variable nAll equal count(all)
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variable nGhost equal count(all)-count(internal)
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print ">>> number of stationary ghosts: ${nGhost} of ${nAll}"
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>>> number of stationary ghosts: 100 of 1008
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neighbor 5. bin
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neigh_modify every 10 delay 0 check no
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timestep 0.0005
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# coupling
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fix AtC internal atc electrostatic CNT_electrostatic.mat
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ATC: constructing electrostatic mechanical coupling with parameter file CNT_electrostatic.mat
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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ATC: computed mass density : 2.05933
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ATC: 1 materials defined from CNT_electrostatic.mat
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ATC: creating electrostatic extrinsic model
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ATC: computed mass density : 2.05933
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ATC: 1 materials defined from CNT_electrostatic.mat
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ATC: computed mass density : 2.05933
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ATC: 1 materials defined from CNT_electrostatic.mat
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fix_modify AtC internal_quadrature off
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fix_modify AtC omit atomic_charge
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fix_modify AtC mesh create 5 1 12 feRegion f p f
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ATC: created uniform mesh with 156 nodes, 78 unique nodes, and 60 elements
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# initial & boundary conditions
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fix_modify AtC initial displacement x all 0.0
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fix_modify AtC initial displacement y all 0.0
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fix_modify AtC initial displacement z all 0.0
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fix_modify AtC initial velocity x all 0.0
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fix_modify AtC initial velocity y all 0.0
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fix_modify AtC initial velocity z all 0.0
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fix_modify AtC initial electric_potential all 0.0
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variable a equal -$R-0.1
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variable a equal -6.0499999999999998224-0.1
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variable b equal $R+0.1
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variable b equal 6.0499999999999998224+0.1
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fix_modify AtC mesh create_nodeset tube $a $b $a $b ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 $b $a $b ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 $a $b ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 $b ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 6.1499999999999994671 ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 6.1499999999999994671 10 ${zhiFE} units box
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fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 6.1499999999999994671 10 104.29551668000000575 units box
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ATC: created nodeset tube with 26 nodes
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variable a equal ${zloFE}-0.1
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variable a equal 10-0.1
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variable b equal ${zloFE}+0.1
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variable b equal 10+0.1
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fix_modify AtC mesh create_nodeset lbc ${xloFE} ${xhiFE} ${xloFE} ${xhiFE} $a $b units box
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fix_modify AtC mesh create_nodeset lbc -30.25 ${xhiFE} ${xloFE} ${xhiFE} $a $b units box
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fix_modify AtC mesh create_nodeset lbc -30.25 30.25 ${xloFE} ${xhiFE} $a $b units box
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fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 ${xhiFE} $a $b units box
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fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 $a $b units box
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fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 9.9000000000000003553 $b units box
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fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 9.9000000000000003553 10.099999999999999645 units box
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ATC: created nodeset lbc with 6 nodes
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variable a equal ${xhiFE}-0.1
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variable a equal 30.25-0.1
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variable b equal ${xhiFE}+0.1
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variable b equal 30.25+0.1
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fix_modify AtC mesh create_nodeset top $a $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset top 30.149999999999998579 $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 6.0499999999999998224 10 ${zhiFE} units box
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fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 6.0499999999999998224 10 104.29551668000000575 units box
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ATC: created nodeset top with 13 nodes
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variable a equal ${xloFE}-0.1
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variable a equal -30.25-0.1
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variable b equal ${xloFE}+0.1
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variable b equal -30.25+0.1
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fix_modify AtC mesh create_nodeset bot $a $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset bot -30.350000000000001421 $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 6.0499999999999998224 10 ${zhiFE} units box
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fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 6.0499999999999998224 10 104.29551668000000575 units box
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ATC: created nodeset bot with 13 nodes
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fix_modify AtC fix displacement x lbc 0.
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fix_modify AtC fix displacement y lbc 0.
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fix_modify AtC fix displacement z lbc 0.
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fix_modify AtC fix velocity x lbc 0.
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fix_modify AtC fix velocity y lbc 0.
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fix_modify AtC fix velocity z lbc 0.
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fix_modify AtC fix electron_density all 0.0
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#fix_modify AtC fix electron_density tube 0.2
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fix_modify AtC fix electron_density tube linear 0 0 0 0 0 ${drhodx} 0
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fix_modify AtC fix electron_density tube linear 0 0 0 0 0 0.00010000000000000000479 0
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ATC: created function : 0 + 0(x-0)+0(y-0)+0.0001(z-0)
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fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 0 0
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fix_modify AtC fix electric_potential all linear 0 0 0 10 0 0 0 0
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ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0)
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fix_modify AtC control momentum flux
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# run
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thermo_style custom step cpu etotal ke
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thermo 1#$s
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fix_modify AtC output cnt_electrostaticFE $s full_text
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fix_modify AtC output cnt_electrostaticFE 50 full_text
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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fix_modify AtC output index step
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# NOTE not recognized as vector by paraview
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variable uX atom x-f_AtC[1]
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variable uY atom y-f_AtC[2]
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variable uZ atom z-f_AtC[3]
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variable rho atom mass*f_AtC[4]
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dump CONFIG all custom $s cnt_electrostatic.dmp id type x y z v_uX v_uY v_uZ v_rho
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dump CONFIG all custom 50 cnt_electrostatic.dmp id type x y z v_uX v_uY v_uZ v_rho
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log cnt_electrostatic.log
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#run 1000
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# fixed charge, bc on potential
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fix_modify AtC unfix electric_potential all
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fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0 0
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fix_modify AtC fix electric_potential lbc linear 0 0 0 10 0 0 0 0
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ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0)
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fix_modify AtC fix electric_potential top linear 0 0 0 $E 0 0 0 0
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fix_modify AtC fix electric_potential top linear 0 0 0 10 0 0 0 0
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ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0)
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fix_modify AtC fix electric_potential bot linear 0 0 0 $E 0 0 0 0
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fix_modify AtC fix electric_potential bot linear 0 0 0 10 0 0 0 0
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ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0)
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run 1000
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Setting up run ...
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ATC: WARNING: material: [cnt] cannot find electron_flux
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ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for <electron_density> physics and will be treated as null
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Memory usage per processor = 53.947 Mbytes
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Step CPU TotEng KinEng
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0 0 -7315.3918 4.2386027e-06
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1 0.025810003 -7315.3918 8.3975109e-06
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2 0.045089006 -7315.3918 1.4120368e-05
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3 0.064533949 -7315.3918 2.1378868e-05
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4 0.083941936 -7315.3918 3.0172501e-05
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5 0.10308599 -7315.3918 4.0500585e-05
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6 0.12258291 -7315.3918 5.2362272e-05
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7 0.14191604 -7315.3918 6.5756548e-05
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8 0.16103292 -7315.3918 8.0682245e-05
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9 0.22960401 -7315.3918 9.713804e-05
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10 0.25665998 -7315.3918 0.00011512246
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11 0.27592993 -7315.3918 0.00013463391
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12 0.2951839 -7315.3918 0.00015567063
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13 0.314291 -7315.3918 0.00017823074
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14 0.33337688 -7315.3918 0.00020231225
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15 0.35236502 -7315.3918 0.00022791303
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16 0.371521 -7315.3918 0.00025503085
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17 0.39078403 -7315.3918 0.00028366338
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18 0.40970302 -7315.3918 0.00031380817
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19 0.42876196 -7315.3918 0.0003454627
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20 0.45593691 -7315.3918 0.00037862437
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21 0.47486901 -7315.3918 0.0004132905
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22 0.49383807 -7315.3918 0.00044945835
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23 0.51323199 -7315.3918 0.00048712513
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24 0.53253794 -7315.3918 0.00052628798
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25 0.55169296 -7315.3918 0.00056694404
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26 0.57086086 -7315.3918 0.00060909036
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27 0.59018087 -7315.3918 0.00065272401
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28 0.60945892 -7315.3918 0.00069784199
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29 0.62877297 -7315.3917 0.00074444131
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30 0.65568209 -7315.3917 0.00079251893
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31 0.67498398 -7315.3917 0.00084207182
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32 0.69448495 -7315.3917 0.00089309691
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33 0.71340704 -7315.3917 0.00094559113
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34 0.73229194 -7315.3917 0.00099955142
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35 0.75134206 -7315.3917 0.0010549747
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36 0.77047706 -7315.3917 0.0011118579
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37 0.78956103 -7315.3917 0.0011701978
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38 0.80883098 -7315.3917 0.0012299916
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39 0.82806587 -7315.3917 0.001291236
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40 0.85506606 -7315.3917 0.001353928
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41 0.87416291 -7315.3917 0.0014180645
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42 0.89339495 -7315.3917 0.0014836425
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43 0.91239691 -7315.3917 0.0015506588
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44 0.93148708 -7315.3917 0.0016191104
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45 0.95069003 -7315.3917 0.0016889941
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46 0.96962595 -7315.3917 0.0017603069
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47 0.98870397 -7315.3917 0.0018330457
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48 1.0075381 -7315.3917 0.0019072073
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49 1.02637 -7315.3916 0.0019827887
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50 1.071794 -7315.3916 0.0020597866
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51 1.0912619 -7315.3916 0.002138198
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52 1.110558 -7315.3916 0.0022180196
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53 1.1298969 -7315.3916 0.0022992484
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54 1.1492729 -7315.3916 0.0023818813
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55 1.1688459 -7315.3916 0.0024659149
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56 1.188256 -7315.3916 0.0025513463
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57 1.2077119 -7315.3916 0.0026381721
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58 1.2272811 -7315.3916 0.0027263893
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59 1.246588 -7315.3916 0.0028159946
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60 1.273556 -7315.3916 0.0029069848
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61 1.292583 -7315.3916 0.0029993569
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62 1.311583 -7315.3916 0.0030931075
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63 1.3306439 -7315.3915 0.0031882335
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64 1.3496621 -7315.3915 0.0032847318
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65 1.368633 -7315.3915 0.0033825991
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66 1.387732 -7315.3915 0.0034818323
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67 1.4067259 -7315.3915 0.0035824284
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68 1.425765 -7315.3915 0.0036843841
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69 1.4447699 -7315.3915 0.0037876964
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70 1.4717729 -7315.3915 0.0038923623
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71 1.4907479 -7315.3915 0.0039983787
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72 1.509676 -7315.3915 0.0041057427
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73 1.5285609 -7315.3915 0.0042144511
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74 1.5475359 -7315.3915 0.0043245012
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75 1.566381 -7315.3915 0.0044358899
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76 1.585505 -7315.3914 0.0045486143
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77 1.604512 -7315.3914 0.0046626717
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78 1.623523 -7315.3914 0.0047780591
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79 1.6423631 -7315.3914 0.0048947738
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80 1.6691709 -7315.3914 0.0050128131
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81 1.688225 -7315.3914 0.005132174
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82 1.70734 -7315.3914 0.0052528541
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83 1.726284 -7315.3914 0.0053748505
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84 1.7456961 -7315.3914 0.0054981606
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85 1.7646549 -7315.3914 0.0056227818
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86 1.7835369 -7315.3913 0.0057487114
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87 1.802501 -7315.3913 0.0058759467
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88 1.8215909 -7315.3913 0.0060044851
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89 1.840709 -7315.3913 0.006134324
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90 1.8676639 -7315.3913 0.0062654606
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91 1.886904 -7315.3913 0.0063978923
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92 1.9062901 -7315.3913 0.0065316164
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93 1.9254501 -7315.3913 0.0066666301
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94 1.9447529 -7315.3913 0.0068029305
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95 1.9641259 -7315.3913 0.006940515
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96 1.9835 -7315.3912 0.0070793805
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97 2.0027859 -7315.3912 0.0072195241
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98 2.0218289 -7315.3912 0.0073609428
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99 2.0408919 -7315.3912 0.0075036336
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100 2.0862169 -7315.3912 0.0076475932
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101 2.1056459 -7315.3912 0.0077928183
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102 2.124927 -7315.3912 0.0079393056
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103 2.1443129 -7315.3912 0.0080870517
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104 2.1635261 -7315.3912 0.0082360529
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105 2.182955 -7315.3911 0.0083863055
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106 2.202167 -7315.3911 0.0085378058
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107 2.221386 -7315.3911 0.0086905498
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108 2.240649 -7315.3911 0.0088445335
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109 2.2600369 -7315.3911 0.0089997527
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110 2.287184 -7315.3911 0.0091562032
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111 2.306258 -7315.3911 0.0093138804
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112 2.3253491 -7315.3911 0.00947278
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113 2.3444901 -7315.3911 0.0096328972
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114 2.3634701 -7315.391 0.0097942273
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115 2.382374 -7315.391 0.0099567653
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116 2.4012029 -7315.391 0.010120506
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117 2.4202731 -7315.391 0.010285445
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118 2.439373 -7315.391 0.010451576
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119 2.458385 -7315.391 0.010618895
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120 2.485244 -7315.391 0.010787395
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121 2.5043731 -7315.391 0.010957072
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122 2.523567 -7315.3909 0.011127918
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123 2.5427461 -7315.3909 0.01129993
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124 2.561985 -7315.3909 0.0114731
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125 2.5813479 -7315.3909 0.011647424
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126 2.600733 -7315.3909 0.011822894
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127 2.620213 -7315.3909 0.011999506
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128 2.639359 -7315.3909 0.012177252
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129 2.65853 -7315.3908 0.012356127
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130 2.6854789 -7315.3908 0.012536125
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131 2.7047539 -7315.3908 0.012717239
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132 2.7242579 -7315.3908 0.012899462
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140 2.8862379 -7315.3907 0.014396449
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141 2.9057291 -7315.3907 0.014588376
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143 2.9447639 -7315.3907 0.014975362
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144 2.9641519 -7315.3906 0.015170409
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145 2.9833939 -7315.3906 0.015366482
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146 3.0028679 -7315.3906 0.015563577
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147 3.0223079 -7315.3906 0.015761685
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148 3.041611 -7315.3906 0.015960802
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149 3.0608749 -7315.3906 0.01616092
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150 3.1068211 -7315.3905 0.016362034
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151 3.126169 -7315.3905 0.016564137
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152 3.1453221 -7315.3905 0.016767223
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153 3.164592 -7315.3905 0.016971286
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154 3.183759 -7315.3905 0.017176319
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155 3.2028549 -7315.3905 0.017382317
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156 3.2220531 -7315.3905 0.017589273
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157 3.241303 -7315.3904 0.01779718
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158 3.2605689 -7315.3904 0.018006034
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159 3.2796879 -7315.3904 0.018215827
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160 3.3069279 -7315.3904 0.018426554
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161 3.3260081 -7315.3904 0.018638208
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163 3.3668909 -7315.3903 0.019064276
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164 3.386133 -7315.3903 0.019278677
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177 3.6440389 -7315.3901 0.022146026
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179 3.6828361 -7315.3901 0.022599919
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180 3.7099049 -7315.3901 0.0228281
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183 3.7674971 -7315.39 0.023517518
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184 3.786447 -7315.39 0.023748934
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185 3.805578 -7315.39 0.023981146
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186 3.824672 -7315.3899 0.024214151
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187 3.843869 -7315.3899 0.024447944
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188 3.8629029 -7315.3899 0.024682521
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189 3.8818381 -7315.3899 0.024917876
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190 3.9087589 -7315.3899 0.025154007
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191 3.9277339 -7315.3898 0.025390909
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192 3.9466109 -7315.3898 0.025628577
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193 3.965786 -7315.3898 0.025867009
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195 4.0043161 -7315.3898 0.026346144
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196 4.0235889 -7315.3897 0.026586841
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201 4.146244 -7315.3896 0.027801461
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202 4.1653459 -7315.3896 0.028046587
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203 4.184473 -7315.3896 0.028292439
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204 4.2036469 -7315.3896 0.028539012
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205 4.2227581 -7315.3896 0.028786304
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206 4.2418079 -7315.3895 0.02903431
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207 4.260839 -7315.3895 0.029283027
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209 4.298924 -7315.3895 0.029782578
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210 4.325803 -7315.3895 0.030033406
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211 4.344878 -7315.3894 0.030284929
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212 4.36395 -7315.3894 0.030537145
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213 4.3828709 -7315.3894 0.030790049
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214 4.401973 -7315.3894 0.031043637
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215 4.4211271 -7315.3894 0.031297905
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216 4.440141 -7315.3893 0.03155285
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217 4.4592459 -7315.3893 0.031808467
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218 4.4783189 -7315.3893 0.032064752
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219 4.497232 -7315.3893 0.0323217
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220 4.524497 -7315.3892 0.032579308
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221 4.5438731 -7315.3892 0.032837571
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222 4.5631559 -7315.3892 0.033096484
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223 4.5827029 -7315.3892 0.033356043
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224 4.6021409 -7315.3891 0.033616243
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225 4.621716 -7315.3891 0.03387708
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226 4.641186 -7315.3891 0.034138548
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227 4.66078 -7315.3891 0.034400644
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228 4.6800609 -7315.3891 0.034663362
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229 4.699631 -7315.389 0.034926696
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230 4.7269449 -7315.389 0.035190644
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231 4.746309 -7315.389 0.035455198
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232 4.765734 -7315.389 0.035720354
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233 4.7849801 -7315.3889 0.035986107
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234 4.80427 -7315.3889 0.036252452
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235 4.823611 -7315.3889 0.036519384
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236 4.842855 -7315.3889 0.036786897
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237 4.8620191 -7315.3888 0.037054986
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238 4.881078 -7315.3888 0.037323645
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239 4.8999989 -7315.3888 0.03759287
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240 4.926945 -7315.3888 0.037862655
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241 4.9459291 -7315.3887 0.038132995
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242 4.9649589 -7315.3887 0.038403884
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243 4.9840069 -7315.3887 0.038675316
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244 5.0029941 -7315.3887 0.038947288
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245 5.0218489 -7315.3886 0.039219793
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246 5.040921 -7315.3886 0.039492825
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247 5.0600369 -7315.3886 0.03976638
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248 5.0790489 -7315.3886 0.040040452
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249 5.098012 -7315.3885 0.040315035
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250 5.143482 -7315.3885 0.040590125
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251 5.162946 -7315.3885 0.040865715
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252 5.1821089 -7315.3885 0.041141802
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253 5.20136 -7315.3884 0.041418378
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254 5.2206979 -7315.3884 0.041695439
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255 5.240104 -7315.3884 0.04197298
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256 5.2592509 -7315.3883 0.042250995
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257 5.27842 -7315.3883 0.042529479
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258 5.2978511 -7315.3883 0.042808427
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259 5.3171339 -7315.3883 0.043087833
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260 5.3445311 -7315.3882 0.043367692
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261 5.3641701 -7315.3882 0.043648
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262 5.3834789 -7315.3882 0.04392875
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263 5.4028959 -7315.3882 0.044209938
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264 5.4223039 -7315.3881 0.044491558
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265 5.441694 -7315.3881 0.044773606
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266 5.4612219 -7315.3881 0.045056076
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267 5.4807689 -7315.388 0.045338964
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268 5.5001559 -7315.388 0.045622264
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269 5.519563 -7315.388 0.04590597
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270 5.5462761 -7315.388 0.04619008
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271 5.565203 -7315.3879 0.046474586
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272 5.584223 -7315.3879 0.046759485
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273 5.6033781 -7315.3879 0.047044772
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274 5.622649 -7315.3878 0.047330442
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275 5.641552 -7315.3878 0.047616491
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276 5.660408 -7315.3878 0.047902912
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277 5.6794081 -7315.3878 0.048189703
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278 5.698221 -7315.3877 0.048476859
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279 5.717113 -7315.3877 0.048764375
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280 5.7439361 -7315.3877 0.049052246
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281 5.762918 -7315.3876 0.049340469
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282 5.781822 -7315.3876 0.04962904
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283 5.800895 -7315.3876 0.049917954
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284 5.820246 -7315.3876 0.050207207
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285 5.8394909 -7315.3875 0.050496795
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286 5.858583 -7315.3875 0.050786716
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287 5.8775129 -7315.3875 0.051076964
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288 5.8966 -7315.3874 0.051367536
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289 5.9155691 -7315.3874 0.051658429
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290 5.942467 -7315.3874 0.05194964
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291 5.9614999 -7315.3873 0.052241165
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292 5.980608 -7315.3873 0.052533001
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293 5.9995489 -7315.3873 0.052825145
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294 6.01859 -7315.3873 0.053117594
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295 6.0378969 -7315.3872 0.053410345
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296 6.0568259 -7315.3872 0.053703396
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297 6.0759361 -7315.3872 0.053996744
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298 6.0950999 -7315.3871 0.054290386
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299 6.11412 -7315.3871 0.05458432
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300 6.159853 -7315.3871 0.054878543
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301 6.179358 -7315.387 0.055173054
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302 6.1990409 -7315.387 0.055467851
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303 6.218719 -7315.387 0.05576293
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304 6.2383349 -7315.3869 0.056058291
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305 6.2579529 -7315.3869 0.056353931
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306 6.2772501 -7315.3869 0.056649849
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307 6.296612 -7315.3868 0.056946042
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308 6.3162599 -7315.3868 0.057242509
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309 6.3358419 -7315.3868 0.057539248
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310 6.3626649 -7315.3868 0.057836257
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311 6.3815479 -7315.3867 0.058133536
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312 6.4005659 -7315.3867 0.058431082
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313 6.419548 -7315.3867 0.058728893
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314 6.4385281 -7315.3866 0.059026969
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315 6.4573491 -7315.3866 0.059325307
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316 6.4762199 -7315.3866 0.059623906
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317 6.495522 -7315.3865 0.059922765
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318 6.5148399 -7315.3865 0.060221881
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319 6.53404 -7315.3865 0.060521253
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320 6.5613389 -7315.3864 0.06082088
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321 6.58061 -7315.3864 0.06112076
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322 6.5997779 -7315.3864 0.061420891
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323 6.6186829 -7315.3863 0.061721272
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324 6.6377199 -7315.3863 0.0620219
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325 6.6568389 -7315.3863 0.062322774
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326 6.675972 -7315.3862 0.062623892
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327 6.6950729 -7315.3862 0.062925252
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328 6.7140219 -7315.3862 0.063226852
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329 6.732935 -7315.3861 0.06352869
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330 6.7600489 -7315.3861 0.063830765
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331 6.7791839 -7315.3861 0.064133073
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332 6.7983141 -7315.386 0.064435613
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333 6.8174329 -7315.386 0.064738383
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334 6.8365469 -7315.386 0.06504138
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335 6.856004 -7315.3859 0.065344602
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336 6.8750539 -7315.3859 0.065648047
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337 6.8942471 -7315.3859 0.065951711
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338 6.913641 -7315.3858 0.066255594
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339 6.933022 -7315.3858 0.066559692
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340 6.959846 -7315.3858 0.066864002
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341 6.978806 -7315.3857 0.067168523
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342 6.997757 -7315.3857 0.067473251
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343 7.016665 -7315.3857 0.067778184
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344 7.03584 -7315.3856 0.068083319
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345 7.0549209 -7315.3856 0.068388653
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346 7.0741811 -7315.3856 0.068694184
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347 7.0932961 -7315.3855 0.068999909
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348 7.1124229 -7315.3855 0.069305825
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349 7.131479 -7315.3855 0.069611929
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350 7.1770399 -7315.3854 0.069918218
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351 7.196182 -7315.3854 0.070224689
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352 7.215261 -7315.3854 0.070531339
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353 7.2342899 -7315.3853 0.070838166
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355 7.2724271 -7315.3853 0.071452336
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356 7.291405 -7315.3852 0.071759674
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357 7.310446 -7315.3852 0.072067176
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360 7.37555 -7315.3851 0.072990635
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361 7.394496 -7315.385 0.073298762
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362 7.4134541 -7315.385 0.073607038
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363 7.432483 -7315.385 0.073915459
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364 7.4516959 -7315.3849 0.074224022
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365 7.4709511 -7315.3849 0.074532723
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367 7.509383 -7315.3848 0.07515053
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368 7.528686 -7315.3848 0.075459628
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370 7.5750101 -7315.3847 0.076078197
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371 7.594296 -7315.3847 0.076387662
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375 7.670893 -7315.3845 0.077626643
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376 7.689882 -7315.3845 0.077936651
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377 7.7087591 -7315.3845 0.078246759
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378 7.727984 -7315.3844 0.078556961
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379 7.7470539 -7315.3844 0.078867256
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380 7.774003 -7315.3844 0.079177639
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381 7.7929289 -7315.3843 0.079488107
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382 7.8118579 -7315.3843 0.079798658
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383 7.8308721 -7315.3842 0.080109287
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384 7.8499849 -7315.3842 0.080419992
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385 7.8690219 -7315.3842 0.080730769
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386 7.887974 -7315.3841 0.081041616
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387 7.9070339 -7315.3841 0.081352529
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388 7.9263499 -7315.3841 0.081663506
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389 7.945616 -7315.384 0.081974543
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390 7.973011 -7315.384 0.082285637
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392 8.0116689 -7315.3839 0.082907988
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393 8.0309401 -7315.3839 0.083219239
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395 8.0691009 -7315.3838 0.083841879
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399 8.145308 -7315.3837 0.085087647
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411 8.4109969 -7315.3832 0.088827792
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412 8.430145 -7315.3832 0.089139611
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413 8.4492791 -7315.3831 0.089451448
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414 8.4682059 -7315.3831 0.089763301
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415 8.4872479 -7315.383 0.09007517
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417 8.5253429 -7315.383 0.090698951
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418 8.544647 -7315.3829 0.091010863
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419 8.5638399 -7315.3829 0.091322789
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420 8.5907481 -7315.3828 0.091634727
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426 8.772491 -7315.3826 0.093506606
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427 8.791636 -7315.3826 0.093818623
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428 8.8107281 -7315.3825 0.09413065
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429 8.8298221 -7315.3825 0.094442686
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430 8.8569179 -7315.3824 0.094754731
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431 8.8759661 -7315.3824 0.095066783
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432 8.8951941 -7315.3824 0.095378844
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433 8.9143131 -7315.3823 0.095690911
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435 8.9526439 -7315.3822 0.096315065
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436 8.9716859 -7315.3822 0.09662715
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437 8.9909151 -7315.3822 0.09693924
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438 9.010035 -7315.3821 0.097251333
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439 9.029295 -7315.3821 0.097563429
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440 9.0564151 -7315.382 0.097875527
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441 9.0756271 -7315.382 0.098187627
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442 9.0948939 -7315.3819 0.098499727
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443 9.1140749 -7315.3819 0.098811826
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444 9.133369 -7315.3819 0.099123923
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445 9.1524501 -7315.3818 0.099436018
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446 9.171638 -7315.3818 0.099748109
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447 9.1907649 -7315.3817 0.1000602
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448 9.2098479 -7315.3817 0.10037228
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449 9.2289591 -7315.3817 0.10068435
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450 9.274776 -7315.3816 0.10099641
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451 9.2943051 -7315.3816 0.10130847
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452 9.313729 -7315.3815 0.10162051
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453 9.33286 -7315.3815 0.10193254
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|
|
782 16.051267 -7315.3645 0.19439229
|
|
783 16.070207 -7315.3644 0.19461186
|
|
784 16.089285 -7315.3644 0.19483084
|
|
785 16.108327 -7315.3643 0.19504925
|
|
786 16.127217 -7315.3643 0.19526708
|
|
787 16.146418 -7315.3642 0.19548433
|
|
788 16.165574 -7315.3641 0.19570099
|
|
789 16.184773 -7315.3641 0.19591706
|
|
790 16.212088 -7315.364 0.19613255
|
|
791 16.231197 -7315.364 0.19634745
|
|
792 16.250106 -7315.3639 0.19656175
|
|
793 16.26914 -7315.3639 0.19677546
|
|
794 16.288362 -7315.3638 0.19698857
|
|
795 16.307582 -7315.3637 0.19720108
|
|
796 16.326831 -7315.3637 0.19741299
|
|
797 16.345816 -7315.3636 0.1976243
|
|
798 16.365016 -7315.3636 0.197835
|
|
799 16.383974 -7315.3635 0.19804509
|
|
800 16.429457 -7315.3635 0.19825457
|
|
801 16.44862 -7315.3634 0.19846343
|
|
802 16.467608 -7315.3633 0.19867167
|
|
803 16.486555 -7315.3633 0.19887929
|
|
804 16.505489 -7315.3632 0.19908629
|
|
805 16.524621 -7315.3632 0.19929266
|
|
806 16.543692 -7315.3631 0.1994984
|
|
807 16.562825 -7315.3631 0.1997035
|
|
808 16.581854 -7315.363 0.19990796
|
|
809 16.600788 -7315.3629 0.20011178
|
|
810 16.627701 -7315.3629 0.20031496
|
|
811 16.646588 -7315.3628 0.20051749
|
|
812 16.665697 -7315.3628 0.20071936
|
|
813 16.684648 -7315.3627 0.20092058
|
|
814 16.703594 -7315.3626 0.20112113
|
|
815 16.722818 -7315.3626 0.20132103
|
|
816 16.741978 -7315.3625 0.20152025
|
|
817 16.760986 -7315.3625 0.2017188
|
|
818 16.779984 -7315.3624 0.20191667
|
|
819 16.799118 -7315.3624 0.20211386
|
|
820 16.8263 -7315.3623 0.20231036
|
|
821 16.845553 -7315.3622 0.20250618
|
|
822 16.864954 -7315.3622 0.2027013
|
|
823 16.884268 -7315.3621 0.20289573
|
|
824 16.903459 -7315.3621 0.20308946
|
|
825 16.922495 -7315.362 0.20328247
|
|
826 16.941627 -7315.362 0.20347478
|
|
827 16.960803 -7315.3619 0.20366638
|
|
828 16.980071 -7315.3618 0.20385726
|
|
829 16.999308 -7315.3618 0.20404742
|
|
830 17.0262 -7315.3617 0.20423685
|
|
831 17.045235 -7315.3617 0.20442555
|
|
832 17.064133 -7315.3616 0.20461352
|
|
833 17.083093 -7315.3616 0.20480075
|
|
834 17.102017 -7315.3615 0.20498725
|
|
835 17.120996 -7315.3614 0.205173
|
|
836 17.139901 -7315.3614 0.205358
|
|
837 17.15907 -7315.3613 0.20554225
|
|
838 17.177997 -7315.3613 0.20572574
|
|
839 17.197223 -7315.3612 0.20590848
|
|
840 17.224468 -7315.3612 0.20609045
|
|
841 17.243662 -7315.3611 0.20627166
|
|
842 17.263001 -7315.361 0.2064521
|
|
843 17.282404 -7315.361 0.20663177
|
|
844 17.301579 -7315.3609 0.20681066
|
|
845 17.32082 -7315.3609 0.20698878
|
|
846 17.340049 -7315.3608 0.20716611
|
|
847 17.359117 -7315.3608 0.20734266
|
|
848 17.378353 -7315.3607 0.20751842
|
|
849 17.39765 -7315.3606 0.20769339
|
|
850 17.443446 -7315.3606 0.20786757
|
|
851 17.463294 -7315.3605 0.20804095
|
|
852 17.482727 -7315.3605 0.20821353
|
|
853 17.502185 -7315.3604 0.2083853
|
|
854 17.521495 -7315.3604 0.20855628
|
|
855 17.540867 -7315.3603 0.20872644
|
|
856 17.560252 -7315.3602 0.20889579
|
|
857 17.579745 -7315.3602 0.20906433
|
|
858 17.599004 -7315.3601 0.20923205
|
|
859 17.618626 -7315.3601 0.20939895
|
|
860 17.645992 -7315.36 0.20956503
|
|
861 17.665157 -7315.3599 0.20973029
|
|
862 17.684302 -7315.3599 0.20989472
|
|
863 17.70353 -7315.3598 0.21005832
|
|
864 17.722694 -7315.3598 0.21022108
|
|
865 17.741712 -7315.3597 0.21038301
|
|
866 17.761069 -7315.3597 0.21054411
|
|
867 17.780086 -7315.3596 0.21070436
|
|
868 17.798971 -7315.3595 0.21086378
|
|
869 17.81804 -7315.3595 0.21102234
|
|
870 17.845231 -7315.3594 0.21118007
|
|
871 17.864308 -7315.3594 0.21133694
|
|
872 17.883326 -7315.3593 0.21149296
|
|
873 17.902508 -7315.3593 0.21164813
|
|
874 17.921543 -7315.3592 0.21180245
|
|
875 17.940635 -7315.3591 0.2119559
|
|
876 17.959632 -7315.3591 0.2121085
|
|
877 17.978615 -7315.359 0.21226024
|
|
878 17.997654 -7315.359 0.21241111
|
|
879 18.016698 -7315.3589 0.21256112
|
|
880 18.043879 -7315.3588 0.21271026
|
|
881 18.063193 -7315.3588 0.21285853
|
|
882 18.082366 -7315.3587 0.21300594
|
|
883 18.101469 -7315.3587 0.21315246
|
|
884 18.120602 -7315.3586 0.21329812
|
|
885 18.139791 -7315.3586 0.2134429
|
|
886 18.158974 -7315.3585 0.2135868
|
|
887 18.178113 -7315.3584 0.21372982
|
|
888 18.197161 -7315.3584 0.21387196
|
|
889 18.216521 -7315.3583 0.21401322
|
|
890 18.243646 -7315.3583 0.21415359
|
|
891 18.262677 -7315.3582 0.21429308
|
|
892 18.281839 -7315.3581 0.21443167
|
|
893 18.300928 -7315.3581 0.21456938
|
|
894 18.320105 -7315.358 0.2147062
|
|
895 18.339261 -7315.358 0.21484212
|
|
896 18.358159 -7315.3579 0.21497714
|
|
897 18.377266 -7315.3579 0.21511127
|
|
898 18.396412 -7315.3578 0.2152445
|
|
899 18.415596 -7315.3577 0.21537683
|
|
900 18.461248 -7315.3577 0.21550825
|
|
901 18.480451 -7315.3576 0.21563876
|
|
902 18.499647 -7315.3576 0.21576837
|
|
903 18.518825 -7315.3575 0.21589707
|
|
904 18.538025 -7315.3574 0.21602485
|
|
905 18.557183 -7315.3574 0.21615172
|
|
906 18.576312 -7315.3573 0.21627767
|
|
907 18.59552 -7315.3573 0.2164027
|
|
908 18.614709 -7315.3572 0.21652681
|
|
909 18.633955 -7315.3572 0.21664999
|
|
910 18.661065 -7315.3571 0.21677224
|
|
911 18.680179 -7315.357 0.21689356
|
|
912 18.699061 -7315.357 0.21701394
|
|
913 18.718336 -7315.3569 0.21713339
|
|
914 18.73735 -7315.3569 0.21725189
|
|
915 18.756466 -7315.3568 0.21736946
|
|
916 18.775627 -7315.3567 0.21748607
|
|
917 18.794877 -7315.3567 0.21760173
|
|
918 18.813959 -7315.3566 0.21771644
|
|
919 18.833135 -7315.3566 0.21783019
|
|
920 18.860477 -7315.3565 0.21794298
|
|
921 18.879801 -7315.3564 0.2180548
|
|
922 18.899054 -7315.3564 0.21816566
|
|
923 18.918125 -7315.3563 0.21827554
|
|
924 18.937243 -7315.3563 0.21838445
|
|
925 18.956377 -7315.3562 0.21849238
|
|
926 18.975639 -7315.3561 0.21859933
|
|
927 18.994689 -7315.3561 0.21870529
|
|
928 19.01373 -7315.356 0.21881025
|
|
929 19.033037 -7315.356 0.21891423
|
|
930 19.060503 -7315.3559 0.2190172
|
|
931 19.080122 -7315.3558 0.21911918
|
|
932 19.099722 -7315.3558 0.21922015
|
|
933 19.119111 -7315.3557 0.21932011
|
|
934 19.138812 -7315.3557 0.21941906
|
|
935 19.158369 -7315.3556 0.21951699
|
|
936 19.177379 -7315.3556 0.2196139
|
|
937 19.196466 -7315.3555 0.21970979
|
|
938 19.215691 -7315.3554 0.21980465
|
|
939 19.235033 -7315.3554 0.21989848
|
|
940 19.262133 -7315.3553 0.21999128
|
|
941 19.281176 -7315.3553 0.22008304
|
|
942 19.300346 -7315.3552 0.22017376
|
|
943 19.319367 -7315.3551 0.22026344
|
|
944 19.338294 -7315.3551 0.22035207
|
|
945 19.35722 -7315.355 0.22043965
|
|
946 19.376077 -7315.355 0.22052618
|
|
947 19.394983 -7315.3549 0.22061165
|
|
948 19.413817 -7315.3548 0.22069606
|
|
949 19.432723 -7315.3548 0.22077941
|
|
950 19.478093 -7315.3547 0.2208617
|
|
951 19.497418 -7315.3547 0.22094292
|
|
952 19.516572 -7315.3546 0.22102306
|
|
953 19.535964 -7315.3545 0.22110214
|
|
954 19.555311 -7315.3545 0.22118014
|
|
955 19.574763 -7315.3544 0.22125706
|
|
956 19.594197 -7315.3544 0.2213329
|
|
957 19.613595 -7315.3543 0.22140765
|
|
958 19.633094 -7315.3542 0.22148132
|
|
959 19.652629 -7315.3542 0.22155391
|
|
960 19.680302 -7315.3541 0.2216254
|
|
961 19.699927 -7315.3541 0.2216958
|
|
962 19.719062 -7315.354 0.2217651
|
|
963 19.738046 -7315.3539 0.22183331
|
|
964 19.757315 -7315.3539 0.22190042
|
|
965 19.776533 -7315.3538 0.22196643
|
|
966 19.795462 -7315.3538 0.22203133
|
|
967 19.814567 -7315.3537 0.22209513
|
|
968 19.833558 -7315.3536 0.22215783
|
|
969 19.852703 -7315.3536 0.22221941
|
|
970 19.879659 -7315.3535 0.22227989
|
|
971 19.898603 -7315.3535 0.22233925
|
|
972 19.917726 -7315.3534 0.2223975
|
|
973 19.936822 -7315.3533 0.22245464
|
|
974 19.955994 -7315.3533 0.22251066
|
|
975 19.975032 -7315.3532 0.22256556
|
|
976 19.994185 -7315.3532 0.22261935
|
|
977 20.013388 -7315.3531 0.22267201
|
|
978 20.032566 -7315.353 0.22272356
|
|
979 20.051608 -7315.353 0.22277398
|
|
980 20.078494 -7315.3529 0.22282328
|
|
981 20.09753 -7315.3529 0.22287146
|
|
982 20.116552 -7315.3528 0.22291852
|
|
983 20.13569 -7315.3527 0.22296445
|
|
984 20.154826 -7315.3527 0.22300925
|
|
985 20.174111 -7315.3526 0.22305293
|
|
986 20.193338 -7315.3526 0.22309548
|
|
987 20.212268 -7315.3525 0.2231369
|
|
988 20.231171 -7315.3524 0.2231772
|
|
989 20.25031 -7315.3524 0.22321637
|
|
990 20.277598 -7315.3523 0.22325442
|
|
991 20.297066 -7315.3523 0.22329133
|
|
992 20.316495 -7315.3522 0.22332712
|
|
993 20.336066 -7315.3521 0.22336179
|
|
994 20.355236 -7315.3521 0.22339532
|
|
995 20.37456 -7315.352 0.22342773
|
|
996 20.393788 -7315.352 0.22345901
|
|
997 20.413065 -7315.3519 0.22348916
|
|
998 20.432142 -7315.3518 0.22351819
|
|
999 20.451374 -7315.3518 0.22354609
|
|
1000 20.497102 -7315.3517 0.22357286
|
|
Loop time of 20.4971 on 4 procs for 1000 steps with 1008 atoms
|
|
|
|
Pair time (%) = 3.04551 (14.8582)
|
|
Neigh time (%) = 0.158295 (0.772279)
|
|
Comm time (%) = 0.126693 (0.6181)
|
|
Outpt time (%) = 0.410083 (2.00069)
|
|
Other time (%) = 16.7565 (81.7507)
|
|
|
|
Nlocal: 252 ave 256 max 248 min
|
|
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
Nghost: 103 ave 140 max 68 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 15183 ave 15624 max 14492 min
|
|
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
|
|
Total # of neighbors = 60732
|
|
Ave neighs/atom = 60.25
|
|
Neighbor list builds = 100
|
|
Dangerous builds = 0
|