forked from lijiext/lammps
575 lines
46 KiB
Plaintext
575 lines
46 KiB
Plaintext
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# energy flux into the reservoir
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variable F equal 0.075
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# timestep
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variable dt equal 3.0
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# simulation time for the production run (1 ns)
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variable tprod equal 1000000
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# total number of timesteps
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variable Nprod equal floor(${tprod}/${dt})
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variable Nprod equal floor(1000000/${dt})
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variable Nprod equal floor(1000000/3)
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# parameters for the SPC/E model
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variable epsOO equal 0.15535
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variable sigOO equal 3.166
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variable theta equal 109.47
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# long-range and short-range cutoffs, respectively
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variable cutC equal (xhi-xlo)/2.
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variable cutLJ equal 11
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# specification of units, spatial dimensions, boundary conditions and atom-style
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units real
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dimension 3
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boundary p p p
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atom_style full
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read_data "data.spce"
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orthogonal box = (-12.6314 -12.6314 -25.2628) to (12.6314 12.6314 25.2628)
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2 by 4 by 4 MPI processor grid
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reading atoms ...
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3072 atoms
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reading velocities ...
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3072 velocities
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scanning bonds ...
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2 = max bonds/atom
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scanning angles ...
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1 = max angles/atom
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reading bonds ...
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2048 bonds
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reading angles ...
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1024 angles
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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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# group atoms to molecules
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group O type 2
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1024 atoms in group O
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group H type 1
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2048 atoms in group H
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group water type 1 2
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3072 atoms in group water
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# define the pair style with long-range Coulomb interaction
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# and short-range LJ interaction
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pair_style lj/cut/coul/long ${cutLJ} ${cutC}
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pair_style lj/cut/coul/long 11 ${cutC}
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pair_style lj/cut/coul/long 11 12.6314
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pair_coeff 2 2 ${epsOO} ${sigOO}
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pair_coeff 2 2 0.15535 ${sigOO}
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pair_coeff 2 2 0.15535 3.166
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pair_coeff 1 2 0 0
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pair_coeff 1 1 0 0
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# use Ewald summation with a precision of 1.e-5
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kspace_style ewald 1.e-5
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# use harmonic bonds between sites of a molecules
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# NOTE: this will not have any effects as we use RATTLE to keep the bonds fixed,
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# but it is recommended.
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bond_style harmonic
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angle_style harmonic
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bond_coeff 1 1000.00 1.000
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angle_coeff 1 100.0 ${theta}
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angle_coeff 1 100.0 109.47
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# use standard correction terms for the truncated tail of the LJ potential
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pair_modify tail yes
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# increase neigbor skin because of the large timestep
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neighbor 4.5 bin
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variable Nsamp equal 10
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variable Nrepeat equal floor(${Nprod}/${Nsamp})
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variable Nrepeat equal floor(333333/${Nsamp})
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variable Nrepeat equal floor(333333/10)
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variable Nevery equal ${Nsamp}*${Nrepeat}
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variable Nevery equal 10*${Nrepeat}
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variable Nevery equal 10*33333
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# compute the centre of mass velocity of the box (vcmx, vcmy, vcmz)
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variable vcmx equal "vcm(all,x)"
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variable vcmy equal "vcm(all,y)"
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variable vcmz equal "vcm(all,z)"
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variable vcm2 equal v_vcmx*v_vcmx+v_vcmy*v_vcmy+v_vcmz*v_vcmz
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# compute temperature, pressure, potential energy, kinetic energy and total energy
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compute cT all temp
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compute cP all pressure thermo_temp
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compute cPe all pe
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compute cKe all ke
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variable vE equal c_cKe+c_cPe
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# specify the reservoir extents
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variable Lz equal zhi-zlo
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variable delta equal 4
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variable dz equal ${Lz}/60
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variable dz equal 50.5255/60
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variable zlo_Thi equal -${Lz}/4.-${delta}/2.
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variable zlo_Thi equal -50.5255/4.-${delta}/2.
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variable zlo_Thi equal -50.5255/4.-4/2.
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variable zhi_Thi equal ${zlo_Thi}+${delta}
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variable zhi_Thi equal -14.631375+${delta}
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variable zhi_Thi equal -14.631375+4
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variable zlo_Tlo equal ${Lz}/4.-${delta}/2.
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variable zlo_Tlo equal 50.5255/4.-${delta}/2.
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variable zlo_Tlo equal 50.5255/4.-4/2.
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variable zhi_Tlo equal ${zlo_Tlo}+${delta}
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variable zhi_Tlo equal 10.631375+${delta}
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variable zhi_Tlo equal 10.631375+4
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# create regions of low and high temperature and apply thermostats
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region Thi_region block INF INF INF INF ${zlo_Thi} ${zhi_Thi}
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region Thi_region block INF INF INF INF -14.631375 ${zhi_Thi}
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region Thi_region block INF INF INF INF -14.631375 -10.631375
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region Tlo_region block INF INF INF INF ${zlo_Tlo} ${zhi_Tlo}
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region Tlo_region block INF INF INF INF 10.631375 ${zhi_Tlo}
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region Tlo_region block INF INF INF INF 10.631375 14.631375
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# compute temperature of reservoirs using 3 degrees of freedom for every atom
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compute cTlo water temp/region Tlo_region
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compute cThi water temp/region Thi_region
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# rescale temperature to correct for the constraint bonds (6 instead of 9 degrees of freedom per molecule)
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variable Tlo_act equal c_cTlo/2*3
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variable Thi_act equal c_cThi/2*3
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# thermostat the reservoirs using the eHEX algorithm
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# NOTE: add the keyword "hex" at the end of each of the two following lines
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# if you want to use the HEX algorithm.
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fix fHi all ehex 1 ${F} region Thi_region com constrain hex
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fix fHi all ehex 1 0.075 region Thi_region com constrain hex
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fix fLo all ehex 1 -${F} region Tlo_region com constrain hex
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fix fLo all ehex 1 -0.075 region Tlo_region com constrain hex
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# use velocity Verlet integration
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fix fNVE all nve
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# calculate the (kinetic) temperature from the kinetic
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# energy per atom
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# kB is Boltzmann's constant
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# NOTE: For simplicity, we do not subtract the centre of mass
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# velocity of the individual slabs in this example script.
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# However, we did take this into account in the publication.
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# (The differences are negligible for our setup.)
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variable kB equal 0.001987204
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compute ke water ke/atom
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variable T atom c_ke/${kB}
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variable T atom c_ke/0.001987204
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# use RATTLE with a precision of 1.e-10
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fix fRattle all rattle 1e-10 400 0 b 1 a 1
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0 = # of size 2 clusters
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0 = # of size 3 clusters
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0 = # of size 4 clusters
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1024 = # of frozen angles
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# output the timestep, temperatures (average, cold reservoir, hot reservoir), energies (kinetic, potential and total),
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# pressure and squared com velocity every 100 timesteps
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reset_timestep 0
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timestep ${dt}
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timestep 3
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thermo_style custom step temp v_Tlo_act v_Thi_act ke pe etotal press v_vcm2
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thermo_modify flush yes
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thermo 1000
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compute cchT all chunk/atom bin/1d z lower ${dz}
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compute cchT all chunk/atom bin/1d z lower 0.842091666666667
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fix fchT all ave/chunk ${Nsamp} ${Nrepeat} ${Nevery} cchT v_T file out.Tspce_hex
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fix fchT all ave/chunk 10 ${Nrepeat} ${Nevery} cchT v_T file out.Tspce_hex
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fix fchT all ave/chunk 10 33333 ${Nevery} cchT v_T file out.Tspce_hex
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fix fchT all ave/chunk 10 33333 333330 cchT v_T file out.Tspce_hex
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fix fE all ave/time 10 500 5000 v_vE file out.Espce_hex
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run ${Nprod}
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run 333333
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Ewald initialization ...
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G vector (1/distance) = 0.234029
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estimated absolute RMS force accuracy = 0.00363217
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estimated relative force accuracy = 1.09382e-05
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KSpace vectors: actual max1d max3d = 903 11 6083
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kxmax kymax kzmax = 6 6 11
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Neighbor list info ...
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1 neighbor list requests
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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 = 17.1314
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ghost atom cutoff = 17.1314
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binsize = 8.5657 -> bins = 3 3 6
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Memory usage per processor = 8.42898 Mbytes
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Step Temp Tlo_act Thi_act KinEng PotEng TotEng Press vcm2
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0 399.28553 345.31026 514.38426 2436.3278 -10062.57 -7626.2426 316.77546 8.2636936e-24
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1000 408.95549 362.43567 501.1829 2495.3311 -10123.25 -7627.9188 213.21196 8.2636826e-24
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2000 407.76706 327.32795 475.04683 2488.0797 -10116.724 -7628.6441 515.85498 8.2637003e-24
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3000 404.17656 328.39288 465.74678 2466.1714 -10092.952 -7626.7805 1018.4711 8.2637905e-24
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4000 395.63918 314.76443 475.86825 2414.0787 -10040.238 -7626.1595 -314.93352 8.2637714e-24
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5000 400.45293 322.89398 466.20682 2443.4509 -10071.254 -7627.8032 540.52556 8.263785e-24
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6000 397.4985 356.00319 458.4864 2425.4238 -10054.401 -7628.9767 927.07005 8.2637319e-24
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7000 398.06805 348.57818 429.25234 2428.8991 -10056.874 -7627.9745 796.67299 8.2637356e-24
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8000 392.11696 321.54288 455.29804 2392.5872 -10019.888 -7627.3008 521.59927 8.2637327e-24
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9000 399.83694 367.58704 431.81964 2439.6923 -10068.028 -7628.3354 617.93129 8.2637e-24
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10000 389.57167 327.39661 448.50635 2377.0566 -10005.42 -7628.3639 221.25986 8.2636912e-24
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11000 401.45824 387.48254 496.15108 2449.585 -10079.26 -7629.6752 -103.92476 8.2637123e-24
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12000 405.48482 381.54583 445.59512 2474.1541 -10104.299 -7630.1448 1008.1215 8.2636789e-24
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13000 396.98637 390.67892 448.86134 2422.299 -10052.825 -7630.5263 205.61453 8.2636741e-24
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14000 397.6922 348.69762 442.17789 2426.6057 -10056.551 -7629.9453 887.3048 8.263628e-24
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15000 389.66173 354.52184 388.13667 2377.6061 -10008.305 -7630.6992 121.56817 8.2635999e-24
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16000 401.36841 356.73003 448.75459 2449.0369 -10081.197 -7632.1604 445.50568 8.2635581e-24
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17000 407.54931 350.93807 433.65799 2486.7511 -10119.92 -7633.1688 924.99137 8.2635696e-24
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18000 401.13481 326.26158 434.82289 2447.6116 -10080.02 -7632.4087 545.58495 8.263567e-24
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19000 394.38111 318.92033 517.51619 2406.4024 -10038.405 -7632.0025 3.828149 8.2635739e-24
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20000 391.30256 337.66599 449.90188 2387.618 -10019.67 -7632.0516 693.94255 8.2635881e-24
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21000 399.1952 313.28576 474.08668 2435.7766 -10068.881 -7633.104 883.23062 8.2635454e-24
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22000 410.03813 354.52597 472.93137 2501.9371 -10135.778 -7633.8406 713.38728 8.2636559e-24
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23000 401.44282 344.99613 492.71442 2449.491 -10082.955 -7633.464 959.09393 8.2636484e-24
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24000 401.36494 336.41645 416.70271 2449.0158 -10084.536 -7635.5202 379.6687 8.2636939e-24
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25000 397.3905 356.93702 417.4757 2424.7648 -10059.166 -7634.4013 9.4815402 8.2637192e-24
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26000 400.23988 343.57277 430.07257 2442.1509 -10076.962 -7634.8114 778.13747 8.2637448e-24
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27000 404.7058 402.02403 467.22557 2469.4007 -10105.928 -7636.527 1058.386 8.2637566e-24
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28000 390.25154 364.99878 495.34982 2381.2049 -10016.419 -7635.2139 1080.4999 8.2637489e-24
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29000 391.4133 360.55619 459.25074 2388.2936 -10023.522 -7635.2285 608.79953 8.2637048e-24
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30000 401.43341 359.32597 475.75694 2449.4336 -10087.103 -7637.6699 1181.7254 8.2636171e-24
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31000 410.20625 357.8459 476.87738 2502.9629 -10140.616 -7637.6535 157.40917 8.2636479e-24
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32000 398.66325 323.62162 452.85356 2432.5308 -10069.996 -7637.465 680.03303 8.2636334e-24
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33000 389.7502 345.63304 499.70088 2378.1459 -10016.009 -7637.8636 688.33171 8.2636501e-24
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34000 393.93633 341.14525 419.90896 2403.6885 -10041.074 -7637.385 366.42613 8.2637109e-24
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35000 388.94933 338.42961 482.68949 2373.2592 -10012.136 -7638.8772 142.885 8.2638248e-24
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36000 388.02702 345.04214 447.2788 2367.6315 -10006.3 -7638.6681 838.89823 8.263869e-24
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37000 398.15249 351.05556 456.39805 2429.4143 -10068.412 -7638.9974 150.14282 8.2637612e-24
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38000 402.83115 308.0906 452.25668 2457.9621 -10096.465 -7638.5026 709.74726 8.2637503e-24
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39000 403.00784 333.14445 469.30889 2459.0403 -10097.76 -7638.7196 1321.8073 8.263693e-24
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40000 402.28703 325.16284 475.81211 2454.6421 -10094.57 -7639.9275 501.08199 8.2636915e-24
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41000 390.52404 291.83219 510.00424 2382.8676 -10023.072 -7640.2045 934.12018 8.2636618e-24
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42000 389.0047 364.54323 455.44916 2373.597 -10013.789 -7640.1916 510.00764 8.2636582e-24
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43000 404.04876 361.47688 467.57018 2465.3917 -10106.416 -7641.0244 901.35398 8.2636626e-24
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44000 395.02967 348.03324 454.835 2410.3597 -10051.15 -7640.7901 596.01916 8.2637136e-24
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45000 399.64041 307.01208 458.80168 2438.4932 -10079.598 -7641.1052 327.8297 8.2637381e-24
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46000 395.38095 341.26584 493.4372 2412.5031 -10054.737 -7642.2343 349.5963 8.2637966e-24
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47000 390.02957 345.72337 428.33013 2379.8505 -10021.609 -7641.7582 1733.5232 8.2637663e-24
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48000 405.27371 357.46809 426.94549 2472.866 -10115.762 -7642.8964 587.69385 8.2637927e-24
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49000 390.96844 359.02822 444.45547 2385.5792 -10027.241 -7641.6613 529.34881 8.2638203e-24
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50000 398.02026 323.2325 474.09348 2428.6075 -10072.249 -7643.6417 859.17743 8.2638052e-24
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51000 409.47764 334.83525 459.6816 2498.5171 -10143.037 -7644.5197 882.87259 8.2637846e-24
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52000 397.97844 299.62548 453.42619 2428.3523 -10071.921 -7643.5686 615.38909 8.2637405e-24
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53000 403.29291 353.10266 469.67277 2460.7796 -10106.463 -7645.683 1438.6929 8.2636974e-24
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54000 403.64814 323.45099 466.86747 2462.9472 -10108.24 -7645.293 695.79243 8.2636476e-24
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55000 390.53066 327.78611 443.31311 2382.908 -10027.345 -7644.4367 208.51316 8.2636746e-24
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56000 394.48798 319.42651 433.73058 2407.0545 -10052.833 -7645.7788 816.79561 8.2636745e-24
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57000 395.79064 369.56503 466.27911 2415.0029 -10060.544 -7645.5406 706.89374 8.2636544e-24
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58000 400.84677 378.56404 478.60546 2445.854 -10091.523 -7645.6693 315.62704 8.263686e-24
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59000 395.41467 343.93214 421.24045 2412.7089 -10059.816 -7647.1072 839.21878 8.2636771e-24
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60000 397.41234 345.16324 502.45313 2424.8981 -10072.482 -7647.5841 498.68229 8.2636958e-24
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61000 387.88081 294.26428 433.60646 2366.7394 -10013.264 -7646.5243 65.803393 8.2636783e-24
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62000 400.3606 358.33091 434.22631 2442.8876 -10089.918 -7647.0308 214.02783 8.2636568e-24
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63000 399.90474 349.52556 443.04081 2440.106 -10088.52 -7648.4145 427.79655 8.2635932e-24
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64000 402.3636 321.48649 466.43244 2455.1093 -10103.607 -7648.4976 386.97717 8.2636017e-24
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65000 388.4304 326.5171 443.30174 2370.0929 -10018.467 -7648.3743 127.04554 8.2636425e-24
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66000 410.24127 331.72631 493.82163 2503.1766 -10152.646 -7649.4697 517.54865 8.2637075e-24
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67000 396.9793 302.20693 559.22218 2422.2558 -10071.905 -7649.6488 209.28221 8.2637574e-24
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68000 397.34042 381.72785 457.29533 2424.4593 -10073.949 -7649.4899 807.40949 8.2637293e-24
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69000 391.36594 338.53088 444.88257 2388.0047 -10038.469 -7650.4646 547.66867 8.2637245e-24
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70000 394.73445 378.46164 460.59938 2408.5583 -10058.455 -7649.8969 221.74279 8.2637143e-24
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71000 398.65869 330.20631 446.4648 2432.503 -10083.219 -7650.7158 251.02858 8.2636921e-24
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72000 400.84418 359.38912 496.83716 2445.8382 -10097.327 -7651.4891 392.14417 8.263673e-24
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73000 396.07349 376.45322 431.91689 2416.7288 -10067.651 -7650.9218 1214.9382 8.2636748e-24
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74000 404.77827 327.12692 451.59795 2469.843 -10122.675 -7652.832 701.81547 8.2637129e-24
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75000 399.23023 322.07838 499.31558 2435.9904 -10088.126 -7652.1356 593.48316 8.2637515e-24
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76000 395.24143 357.27737 410.08832 2411.6518 -10064.192 -7652.5403 1104.5215 8.2637136e-24
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77000 396.67907 365.63782 438.94261 2420.4239 -10073.265 -7652.8416 726.07947 8.263682e-24
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78000 393.96128 373.2248 430.76311 2403.8407 -10058.195 -7654.3543 515.10236 8.2636858e-24
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79000 393.30172 343.99468 486.36495 2399.8163 -10052.511 -7652.6948 892.15891 8.2637334e-24
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80000 393.55203 362.46411 424.30426 2401.3436 -10056.049 -7654.7058 714.32756 8.2637672e-24
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81000 403.16031 363.34871 426.45664 2459.9706 -10114.788 -7654.8176 213.84624 8.2636596e-24
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82000 389.65866 317.73614 416.11421 2377.5873 -10032.291 -7654.7035 262.56608 8.2636798e-24
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83000 393.21909 330.65606 437.35057 2399.3121 -10053.146 -7653.8343 210.09469 8.2636918e-24
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84000 398.27532 335.60609 471.48618 2430.1638 -10085.74 -7655.5758 834.46592 8.2637447e-24
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85000 387.82124 302.77644 488.41406 2366.3759 -10020.661 -7654.2854 807.71014 8.263719e-24
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86000 393.47457 335.11044 438.92233 2400.8709 -10056.842 -7655.9711 484.75416 8.263745e-24
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87000 403.00582 328.26363 452.36381 2459.028 -10115.23 -7656.2016 758.13619 8.2636842e-24
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91000 399.45117 368.49392 496.94881 2437.3385 -10095.429 -7658.0906 668.32122 8.2635846e-24
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101000 400.84861 351.2835 445.97482 2445.8653 -10106.966 -7661.1011 602.28405 8.263514e-24
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102000 391.57154 303.61809 458.52383 2389.2592 -10050.287 -7661.0282 214.06179 8.2635168e-24
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103000 399.48144 323.14367 433.64948 2437.5232 -10099.345 -7661.8217 1414.3599 8.2635826e-24
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104000 403.91297 352.82436 483.24961 2464.5631 -10128.039 -7663.4757 402.00008 8.2636057e-24
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123000 408.95841 322.05456 520.74629 2495.349 -10166.644 -7671.2955 607.79453 8.2637831e-24
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125000 408.21373 338.9252 413.6189 2490.8051 -10161.917 -7671.1115 681.44287 8.2637561e-24
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126000 384.51254 345.26425 439.77203 2346.1871 -10016.103 -7669.9163 55.80732 8.2637973e-24
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127000 390.61572 354.54614 450.29895 2383.427 -10054.196 -7670.7694 395.58452 8.2638544e-24
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128000 399.44833 324.56533 496.24898 2437.3211 -10109.186 -7671.8653 963.77292 8.26387e-24
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129000 395.85429 316.97239 446.65853 2415.3913 -10087.426 -7672.0345 291.35145 8.2638319e-24
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133000 387.06254 341.84713 470.43183 2361.7466 -10035.214 -7673.4679 -5.8037414 8.2638748e-24
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134000 403.99279 356.33442 467.75422 2465.0501 -10139.298 -7674.2481 260.63529 8.263867e-24
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135000 386.26735 385.65897 464.57944 2356.8945 -10029.872 -7672.977 1291.2327 8.2638485e-24
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136000 403.95414 347.93908 417.90677 2464.8143 -10140.463 -7675.6484 -43.426037 8.2638353e-24
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137000 394.34558 360.45758 448.55343 2406.1856 -10081.21 -7675.0247 503.6964 8.2638396e-24
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138000 388.31235 345.91686 467.44594 2369.3725 -10045.237 -7675.8644 1070.1158 8.2638346e-24
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139000 401.59974 332.04419 508.86419 2450.4484 -10127.61 -7677.1616 253.82278 8.2639234e-24
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143000 393.6602 347.91551 463.82284 2402.0036 -10080.279 -7678.2752 902.09681 8.2639502e-24
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144000 403.2642 362.93262 480.6687 2460.6045 -10138.743 -7678.1386 298.12861 8.2639755e-24
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145000 396.36698 332.10495 434.89429 2418.5196 -10097.254 -7678.7344 1022.3551 8.264009e-24
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146000 395.07468 341.61125 465.54221 2410.6344 -10089.18 -7678.5454 551.60246 8.2640516e-24
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149000 388.52834 339.18554 449.81739 2370.6904 -10049.783 -7679.0931 295.10692 8.2639669e-24
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153000 392.24486 359.21818 441.2996 2393.3676 -10073.53 -7680.1629 455.12746 8.2639968e-24
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154000 385.18321 347.27959 419.21614 2350.2794 -10030.995 -7680.7153 600.66935 8.263991e-24
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155000 400.42776 368.54411 470.45619 2443.2973 -10124.879 -7681.5816 704.87135 8.2640132e-24
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157000 396.48998 342.35086 479.18347 2419.2701 -10101.475 -7682.2054 466.846 8.2639715e-24
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158000 390.32349 330.55196 459.35293 2381.644 -10063.485 -7681.8407 31.483643 8.2640228e-24
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159000 409.2442 365.98649 512.16123 2497.0927 -10180.988 -7683.8948 986.71988 8.2640339e-24
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163000 393.01413 353.3085 389.23134 2398.0614 -10081.864 -7683.8023 562.82481 8.2640802e-24
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164000 393.10071 317.53156 491.4068 2398.5897 -10083.614 -7685.0245 337.02281 8.2640565e-24
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165000 390.26334 310.66908 521.12915 2381.2769 -10066.318 -7685.0412 36.271315 8.2640722e-24
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167000 390.27513 330.73529 470.80529 2381.3489 -10067.253 -7685.9044 799.59421 8.2641285e-24
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168000 405.09006 367.28599 513.32484 2471.7454 -10158.66 -7686.9144 513.3169 8.2641797e-24
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173000 400.20766 340.45104 442.11215 2441.9543 -10130.615 -7688.6603 1070.672 8.264129e-24
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174000 393.24037 358.04911 479.58537 2399.4419 -10087.748 -7688.3057 512.14451 8.2641206e-24
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179000 395.95492 296.92963 507.48741 2416.0054 -10105.931 -7689.9259 1253.9382 8.2640715e-24
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182000 384.73681 326.86804 394.80715 2347.5556 -10037.697 -7690.1415 883.69878 8.2640876e-24
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183000 389.43622 345.88945 480.34938 2376.23 -10067.679 -7691.4494 786.3316 8.2641703e-24
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184000 385.75261 309.58079 484.30305 2353.7537 -10046.045 -7692.2909 904.09325 8.2641386e-24
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189000 395.18417 329.88599 471.14604 2411.3024 -10104.301 -7692.9982 295.27424 8.264106e-24
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193000 402.27823 365.80197 479.73362 2454.5884 -10150.105 -7695.5167 666.78784 8.2642613e-24
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195000 405.26862 319.43491 519.67889 2472.8349 -10169.414 -7696.5789 690.73743 8.2643518e-24
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197000 380.93121 345.77783 437.92531 2324.3349 -10019.361 -7695.0258 1207.7584 8.2643599e-24
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199000 392.84644 367.4887 430.76312 2397.0382 -10093.439 -7696.4007 511.98097 8.2643862e-24
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200000 401.96286 297.79681 480.92587 2452.6641 -10150.666 -7698.0022 707.11499 8.2643747e-24
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201000 393.00174 336.55695 447.85717 2397.9859 -10096.34 -7698.3537 553.92457 8.2643415e-24
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202000 400.96713 400.76296 427.62006 2446.5884 -10145.262 -7698.6739 1328.0071 8.2643457e-24
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203000 386.48269 317.70369 439.34682 2358.2084 -10055.445 -7697.2368 100.16455 8.264332e-24
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204000 399.8182 339.5894 442.9848 2439.578 -10140.032 -7700.4545 725.57645 8.2643026e-24
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206000 398.74655 342.26259 494.51827 2433.0391 -10132.35 -7699.3107 25.261711 8.2643297e-24
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207000 397.46695 312.89505 482.89179 2425.2313 -10126.307 -7701.0761 193.74565 8.2643998e-24
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209000 393.67604 339.59434 492.72791 2402.1002 -10103.631 -7701.5309 800.72262 8.2644073e-24
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210000 397.70814 319.04632 484.3669 2426.703 -10127.775 -7701.0723 1001.1468 8.2643818e-24
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211000 394.41546 314.14769 465.17344 2406.612 -10108.978 -7702.3663 808.39403 8.2643389e-24
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212000 390.69784 316.99266 469.28829 2383.9281 -10085.964 -7702.0362 157.07183 8.2643947e-24
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213000 391.01919 349.42113 440.45432 2385.8889 -10087.53 -7701.6408 233.60596 8.2643953e-24
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214000 394.7636 377.71033 513.48127 2408.7362 -10110.491 -7701.7546 1032.684 8.2643434e-24
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215000 385.08557 351.05634 414.37425 2349.6836 -10051.745 -7702.0615 -191.73319 8.2643541e-24
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217000 393.32904 353.34929 430.14078 2399.983 -10103.083 -7703.0996 826.82581 8.2642635e-24
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218000 393.26099 338.60391 480.4634 2399.5677 -10104.08 -7704.5126 1825.8367 8.2642387e-24
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219000 398.10557 346.47494 448.19001 2429.128 -10134.204 -7705.076 720.5502 8.2642673e-24
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220000 387.20841 330.85034 423.264 2362.6366 -10067.084 -7704.4472 936.68166 8.2642584e-24
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221000 395.10842 342.50828 436.855 2410.8402 -10116.548 -7705.7082 464.67433 8.2642376e-24
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222000 404.58299 333.97385 417.59997 2468.6514 -10175.441 -7706.7899 320.1926 8.2641982e-24
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223000 394.99608 301.81336 438.98488 2410.1548 -10116.432 -7706.2771 -333.07297 8.2641895e-24
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224000 399.75635 333.42156 532.69775 2439.2006 -10146.284 -7707.0838 -24.302435 8.264212e-24
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225000 387.34945 322.48978 403.67368 2363.4972 -10069.72 -7706.2232 1124.6063 8.264228e-24
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226000 392.49324 373.02591 456.69451 2394.8832 -10100.536 -7705.6528 1081.313 8.2642422e-24
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227000 389.26399 328.79668 499.39877 2375.1792 -10082.252 -7707.0731 297.23931 8.2641977e-24
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228000 395.77463 345.70356 444.92055 2414.9053 -10122.866 -7707.9612 909.88331 8.2642275e-24
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229000 399.95735 335.15167 521.27945 2440.4271 -10149.947 -7709.5198 1040.8768 8.2642067e-24
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230000 393.55741 331.44243 472.65593 2401.3764 -10110.011 -7708.6345 476.8327 8.264236e-24
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231000 390.44878 376.3162 448.01989 2382.4084 -10090.42 -7708.0111 -790.72946 8.2642989e-24
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232000 386.29548 321.29516 447.72795 2357.0661 -10065.54 -7708.4742 401.70686 8.2642975e-24
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233000 391.40903 321.50881 426.74322 2388.2676 -10097.942 -7709.6747 198.51726 8.2643182e-24
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234000 387.42985 307.20989 427.9318 2363.9878 -10073.893 -7709.9056 1009.3059 8.2643048e-24
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235000 394.49817 344.47716 471.30483 2407.1166 -10117.796 -7710.6794 116.1363 8.2643378e-24
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236000 391.22702 356.80698 453.0439 2387.157 -10097.209 -7710.0517 1171.3841 8.2642419e-24
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237000 400.47523 313.26047 508.80244 2443.587 -10154.899 -7711.3122 931.71105 8.2641944e-24
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238000 389.51089 330.64742 410.88383 2376.6857 -10087.385 -7710.6993 189.36264 8.2641658e-24
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239000 394.14901 372.01879 425.54222 2404.9861 -10117.145 -7712.1592 641.18484 8.2641561e-24
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240000 404.58466 312.3919 471.69524 2468.6616 -10181.47 -7712.8086 644.71013 8.2641576e-24
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241000 392.94544 329.39792 504.1128 2397.6424 -10109.746 -7712.1039 419.41583 8.2641563e-24
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242000 390.33516 341.83747 451.09025 2381.7151 -10093.639 -7711.9235 359.16457 8.2641766e-24
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243000 389.39599 314.61323 456.3439 2375.9846 -10088.85 -7712.8659 360.78844 8.2642306e-24
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244000 402.99921 318.93549 449.84933 2458.9876 -10173.776 -7714.7886 789.38213 8.2642756e-24
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245000 394.63556 371.70941 457.25263 2407.9549 -10123.176 -7715.2213 513.01386 8.2642274e-24
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246000 377.20119 323.97603 473.41588 2301.5753 -10014.629 -7713.0534 228.02469 8.2643014e-24
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247000 391.25299 342.69412 457.02912 2387.3155 -10102.14 -7714.8247 346.46153 8.264308e-24
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248000 388.60789 374.17857 474.19303 2371.1758 -10086.2 -7715.0247 936.72611 8.2642713e-24
|
|
249000 386.64086 302.31198 465.4038 2359.1736 -10073.352 -7714.1787 -101.93533 8.2643988e-24
|
|
250000 396.87797 350.03724 398.43921 2421.6375 -10138.469 -7716.8316 524.75051 8.2644281e-24
|
|
251000 397.55209 339.67841 444.9577 2425.7508 -10144.016 -7718.2649 978.88761 8.2644734e-24
|
|
252000 404.69406 364.54655 475.03227 2469.3291 -10186.531 -7717.202 656.1086 8.2645074e-24
|
|
253000 387.89659 342.21563 439.10552 2366.8357 -10082.609 -7715.7734 1012.2099 8.2644436e-24
|
|
254000 389.04273 330.24932 389.82087 2373.8291 -10091.12 -7717.2908 149.56263 8.2645143e-24
|
|
255000 393.0951 345.81833 470.46109 2398.5555 -10116.423 -7717.8676 731.30067 8.264532e-24
|
|
256000 387.7685 326.3846 417.74063 2366.0541 -10083.951 -7717.8966 793.77065 8.2645191e-24
|
|
257000 400.15259 348.6024 475.57122 2441.6183 -10159.902 -7718.2833 360.76368 8.2645564e-24
|
|
258000 386.94759 374.69297 418.71736 2361.0452 -10080.094 -7719.0489 615.68952 8.2645347e-24
|
|
259000 395.98913 339.54171 534.48548 2416.214 -10135.749 -7719.5353 632.27398 8.2645186e-24
|
|
260000 393.29148 328.18651 470.48418 2399.7538 -10119.207 -7719.4537 1025.1623 8.2645605e-24
|
|
261000 395.27314 303.33824 413.94073 2411.8453 -10132.405 -7720.5593 399.25401 8.2645987e-24
|
|
262000 392.95808 331.29971 452.68892 2397.7194 -10117.9 -7720.1801 955.51994 8.2645373e-24
|
|
263000 391.59151 334.46468 516.16108 2389.381 -10109.919 -7720.5377 585.5697 8.2645348e-24
|
|
264000 394.64494 357.22387 472.36074 2408.0122 -10129.21 -7721.1974 247.44449 8.2645486e-24
|
|
265000 396.75037 310.52619 457.42687 2420.8589 -10141.773 -7720.9145 493.56204 8.2645193e-24
|
|
266000 390.46082 370.22114 470.05406 2382.4819 -10104.206 -7721.7245 -314.02973 8.2645598e-24
|
|
267000 391.78709 336.15512 491.86687 2390.5744 -10112.656 -7722.0812 -168.20968 8.2646057e-24
|
|
268000 385.65473 342.85156 429.20154 2353.1565 -10074.356 -7721.1998 483.75931 8.2645689e-24
|
|
269000 397.15976 318.06297 476.64304 2423.3569 -10146.185 -7722.828 473.67207 8.2646375e-24
|
|
270000 381.01486 330.20372 416.09807 2324.8453 -10047.249 -7722.4038 793.39728 8.2646529e-24
|
|
271000 404.10564 348.85971 457.99947 2465.7387 -10190.061 -7724.322 142.30379 8.2646753e-24
|
|
272000 377.02354 320.20082 435.86659 2300.4914 -10023.514 -7723.0226 463.01714 8.2646549e-24
|
|
273000 385.41634 306.81753 444.29261 2351.7019 -10075.956 -7724.2544 363.68599 8.2646783e-24
|
|
274000 395.57379 364.46533 431.0481 2413.6798 -10138.248 -7724.5679 421.18242 8.2646476e-24
|
|
275000 395.7783 384.33583 502.38681 2414.9277 -10140.381 -7725.4533 162.55936 8.2646337e-24
|
|
276000 398.66612 348.82699 491.64824 2432.5483 -10158.406 -7725.8578 251.80969 8.2646323e-24
|
|
277000 390.70029 349.25724 488.53004 2383.9431 -10109.593 -7725.6495 908.70992 8.264603e-24
|
|
278000 390.81929 344.47794 454.899 2384.6691 -10111.228 -7726.5587 514.96077 8.2645508e-24
|
|
279000 390.49239 325.2118 477.32678 2382.6745 -10109.396 -7726.7214 678.46342 8.2645811e-24
|
|
280000 380.94651 361.68688 452.92385 2324.4282 -10050.347 -7725.9185 672.92368 8.2645641e-24
|
|
281000 397.38588 322.21068 461.12234 2424.7367 -10154.036 -7729.2994 603.99135 8.264554e-24
|
|
282000 394.67148 307.63506 494.86154 2408.1742 -10135.854 -7727.6802 147.4694 8.2645608e-24
|
|
283000 390.69597 320.29828 491.82101 2383.9167 -10111.89 -7727.9734 368.51645 8.2645941e-24
|
|
284000 392.66955 325.04772 481.01062 2395.9589 -10123.557 -7727.5984 486.11384 8.2645316e-24
|
|
285000 391.09771 351.87523 480.36105 2386.368 -10114.167 -7727.7994 199.01873 8.2645767e-24
|
|
286000 395.42126 324.07456 523.04039 2412.7491 -10141.437 -7728.688 635.6432 8.2646419e-24
|
|
287000 399.40681 325.60709 482.08917 2437.0678 -10167.438 -7730.3705 539.34881 8.2646809e-24
|
|
288000 395.75838 378.02761 452.1086 2414.8061 -10146.131 -7731.3253 -209.99565 8.2647025e-24
|
|
289000 403.84944 311.19207 431.66743 2464.1755 -10194.425 -7730.2498 -455.55697 8.2646732e-24
|
|
290000 386.9779 334.74047 426.4262 2361.2301 -10090.371 -7729.1411 1027.1239 8.2646707e-24
|
|
291000 396.80533 345.00239 431.92304 2421.1943 -10152.521 -7731.3263 476.7639 8.2646037e-24
|
|
292000 390.09518 303.47358 474.04207 2380.2508 -10111.828 -7731.5774 660.75324 8.2645253e-24
|
|
293000 386.26064 339.98319 427.82968 2356.8535 -10087.975 -7731.1217 538.99616 8.2644474e-24
|
|
294000 394.82945 346.64012 444.3336 2409.138 -10141.741 -7732.6031 478.19664 8.2644788e-24
|
|
295000 396.45415 317.19738 464.73093 2419.0515 -10151.364 -7732.3123 1029.6266 8.2644492e-24
|
|
296000 391.73943 324.23547 476.7067 2390.2836 -10121.906 -7731.6222 1468.7909 8.2644807e-24
|
|
297000 396.43673 349.52095 427.45136 2418.9452 -10152.01 -7733.0653 389.60884 8.2645608e-24
|
|
298000 396.09547 343.80973 443.2879 2416.8629 -10149.843 -7732.9799 -332.27663 8.2645661e-24
|
|
299000 405.55442 367.87033 449.3781 2474.5788 -10209.026 -7734.4472 -123.2398 8.2645583e-24
|
|
300000 394.63029 309.97997 469.50595 2407.9228 -10141.805 -7733.8817 757.03411 8.2645733e-24
|
|
301000 393.71578 349.24463 490.48253 2402.3428 -10136.086 -7733.7432 476.8234 8.2645812e-24
|
|
302000 384.07144 342.10955 431.09535 2343.4957 -10077.615 -7734.1194 557.60759 8.2645448e-24
|
|
303000 389.77061 304.16714 489.09315 2378.2704 -10112.25 -7733.9797 515.21552 8.2645334e-24
|
|
304000 377.05163 326.48277 452.03931 2300.6628 -10034.316 -7733.6534 707.61199 8.2645482e-24
|
|
305000 380.08253 333.16569 441.20747 2319.1565 -10054.151 -7734.9948 498.57621 8.2645811e-24
|
|
306000 403.40825 366.43922 479.23566 2461.4835 -10197.598 -7736.1146 -70.562613 8.2646162e-24
|
|
307000 391.4093 327.63056 443.37712 2388.2692 -10124.423 -7736.1535 501.79005 8.2645942e-24
|
|
308000 387.49936 355.06856 539.02026 2364.4119 -10100.67 -7736.2578 894.14562 8.264578e-24
|
|
309000 400.22623 370.21436 455.2524 2442.0676 -10179.41 -7737.3425 23.228591 8.2645348e-24
|
|
310000 393.47325 373.38423 433.88319 2400.8629 -10138.1 -7737.2372 351.65893 8.2645142e-24
|
|
311000 392.37405 339.33063 408.0325 2394.1559 -10131.694 -7737.538 961.25355 8.264554e-24
|
|
312000 385.90975 329.02683 461.16365 2354.7125 -10090.947 -7736.2342 589.16035 8.2645679e-24
|
|
313000 395.24192 349.35628 474.55861 2411.6548 -10150.814 -7739.1592 205.42197 8.2645342e-24
|
|
314000 385.27186 342.75249 435.65557 2350.8203 -10088.721 -7737.9003 332.91246 8.2645559e-24
|
|
315000 395.47642 337.67281 430.71992 2413.0857 -10152.228 -7739.1422 531.44453 8.2645701e-24
|
|
316000 389.26105 333.46025 449.39932 2375.1612 -10114.153 -7738.9921 -47.00791 8.2645052e-24
|
|
317000 391.4451 349.7595 435.2089 2388.4877 -10127.803 -7739.3155 1180.9782 8.2644829e-24
|
|
318000 391.09544 307.36964 441.56618 2386.3541 -10125.476 -7739.122 104.73629 8.2644945e-24
|
|
319000 390.9058 317.87654 440.72129 2385.197 -10126.801 -7741.6036 361.34383 8.2644429e-24
|
|
320000 384.79724 320.26734 491.85426 2347.9243 -10088.296 -7740.3722 443.56585 8.2644308e-24
|
|
321000 391.36239 327.13545 446.2889 2387.983 -10129.23 -7741.2466 595.50022 8.2644085e-24
|
|
322000 388.31021 327.03244 436.38551 2369.3595 -10110.776 -7741.4166 354.24786 8.2644381e-24
|
|
323000 389.51774 322.90841 516.66529 2376.7275 -10117.848 -7741.1203 668.08437 8.264442e-24
|
|
324000 385.7225 327.82488 467.80806 2353.57 -10095.65 -7742.0805 54.848914 8.2643455e-24
|
|
325000 379.5928 336.90832 386.27249 2316.1683 -10057.439 -7741.2702 48.389722 8.2643708e-24
|
|
326000 386.69257 347.16202 453.93952 2359.4891 -10102.014 -7742.5254 433.68555 8.2644532e-24
|
|
327000 393.22547 361.28156 432.71447 2399.351 -10142.847 -7743.4961 1055.6935 8.2644952e-24
|
|
328000 389.20379 350.69102 415.12594 2374.8118 -10117.855 -7743.0431 1358.5483 8.2645242e-24
|
|
329000 391.52016 344.35617 430.68101 2388.9456 -10131.913 -7742.9672 1061.7888 8.2645204e-24
|
|
330000 380.0051 317.25415 422.53892 2318.684 -10062.066 -7743.382 794.49364 8.2644049e-24
|
|
331000 387.38737 324.04786 390.41016 2363.7286 -10107.725 -7743.9965 1348.1281 8.2644758e-24
|
|
332000 391.77155 349.33971 466.67126 2390.4796 -10135.431 -7744.9516 248.40722 8.2644493e-24
|
|
333000 385.52137 343.14164 416.95616 2352.3427 -10097.324 -7744.9809 -257.52237 8.2645218e-24
|
|
333333 392.07117 337.35735 449.63887 2392.3078 -10139.176 -7746.8685 204.81545 8.2645448e-24
|
|
Loop time of 1891.87 on 32 procs for 333333 steps with 3072 atoms
|
|
|
|
Performance: 45.669 ns/day, 0.526 hours/ns, 176.193 timesteps/s
|
|
100.0% CPU use with 32 MPI tasks x no OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 490.28 | 639.94 | 790.46 | 380.4 | 33.83
|
|
Bond | 0.168 | 0.22874 | 0.34386 | 8.5 | 0.01
|
|
Kspace | 562.73 | 705.09 | 841.14 | 343.8 | 37.27
|
|
Neigh | 56.376 | 56.511 | 56.595 | 0.9 | 2.99
|
|
Comm | 135.4 | 152.15 | 172.14 | 94.3 | 8.04
|
|
Output | 0.0782 | 0.079079 | 0.087162 | 0.5 | 0.00
|
|
Modify | 327.37 | 328.26 | 329.41 | 3.4 | 17.35
|
|
Other | | 9.6 | | | 0.51
|
|
|
|
Nlocal: 96 ave 116 max 81 min
|
|
Histogram: 4 0 5 3 9 3 4 3 0 1
|
|
Nghost: 8408.75 ave 8497 max 8297 min
|
|
Histogram: 2 1 1 3 6 7 2 3 3 4
|
|
Neighs: 96402.1 ave 126185 max 66771 min
|
|
Histogram: 1 0 8 2 7 4 1 5 2 2
|
|
|
|
Total # of neighbors = 3084867
|
|
Ave neighs/atom = 1004.19
|
|
Ave special neighs/atom = 2
|
|
Neighbor list builds = 14509
|
|
Dangerous builds = 0
|
|
|
|
Total wall time: 0:31:31
|