forked from lijiext/lammps
Another attempt to add Lebedeva potential
This commit is contained in:
Zbigniew Koziol
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d359beb170
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2d0d08093b
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Commands_all.html)
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:line
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pair_style lebedeva command :h3
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[Syntax:]
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pair_style hybrid/overlay lebedeva cutoff :pre
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[Examples:]
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pair_style hybrid/overlay lebedeva 20.0
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pair_coeff * * none
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pair_coeff 1 2 lebedeva CC.Lebedeva C C :pre
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pair_style hybrid/overlay rebo lebedeva 14.0
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pair_coeff * * rebo CH.airebo C C
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pair_coeff 1 2 lebedeva CC.Lebedeva C C :pre
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[Description:]
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The {lebedeva} style computes the Lebedeva interaction
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potential as described in "(Lebedeva et al.)"_#Leb01. An important simplification is made,
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which is to take all normals along the z-axis.
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:c,image(Eqs/pair_lebedeva.png)
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It is important to have a sufficiently large cutoff to ensure smooth forces.
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Energies are shifted so that they go continuously to zero at the cutoff assuming
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that the exponential part of {Vij} (first term) decays sufficiently fast.
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This shift is achieved by the last term in the equation for {Vij} above.
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The parameter file (e.g. CC.Lebedeva), is intended for use with metal
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"units"_units.html, with energies in meV. An additional parameter, {S},
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is available to facilitate scaling of energies.
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This potential must be used in combination with hybrid/overlay.
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Other interactions can be set to zero using pair_style {none}.
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[Restrictions:]
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This fix is part of the USER-MISC package. It is only enabled if
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LAMMPS was built with that package. See the "Build
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package"_Build_package.html doc page for more info.
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[Related commands:]
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"pair_coeff"_pair_coeff.html
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"pair_none"_pair_none.html
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"pair_style hybrid/overlay"_pair_hybrid.html
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[Default:] none
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:line
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:link(Leb01)
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[(Lebedeva et al.)] I. V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik, B. V. Potapkin, Phys. Rev. B, 84, 245437 (2011)
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Ideal graphene structure in YZ plane created with create_graphen.pl
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2 atoms
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2 atom types
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0.0 20 xlo xhi
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0.0 20 ylo yhi
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0.0 5 zlo zhi
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Atoms
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1 1 10 10 0.0
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2 2 0 0 3.35
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# After running LAMMPS with this input script a number of dump files is created.
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# To extract the data from there I used grep script:
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# grep '^2 ' *cfg > LammpsResult.dat
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# After that after removing some text from LammpsResult.dat,
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# the data can be viewed by lebedeva00.plot
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#
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# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland
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# Email: softquake@gmail.com
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# ---------- Start simulation ---------------------
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clear
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units metal
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dimension 3
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boundary f f f
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atom_style atomic
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# ========================== Create Atomistic Structure ===========================
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region whole block 0 20 0 20 0 10
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create_box 2 whole
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read_data 2particles.dat add append
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region graphite block INF INF INF INF 0 10 units box
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group graphite type 1 2
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group graphene1 type 1
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group graphene2 type 2
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pair_style hybrid/overlay lebedeva 20
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pair_coeff * * none
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pair_coeff 1 2 lebedeva CC.Lebedeva C C
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mass 1 12.01 # Carbon
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mass 2 12.01 # Carbon
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neighbor 0.3 bin
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neigh_modify delay 1 check yes
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compute peratom all pe/atom
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dump 1 all custom 1 dump_lebedeva_*.cfg id x y z c_peratom fx fy fz
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dump_modify 1 pad 3
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thermo 10
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thermo_style custom step pe press temp
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thermo_modify lost ignore
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label STEP_LOOP
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variable MYSTEP loop 0 400 pad # in degrees
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variable DELTA_STEP equal 0.05
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displace_atoms graphene2 move ${DELTA_STEP} ${DELTA_STEP} 0
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run 1
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next MYSTEP
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jump SELF STEP_LOOP
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print "all done"
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# Lebedeva Potential. Original values from Lebedeva. May be played with ;)
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#
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# Cite as: Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov, Yurii E. Lozovik, Boris V. Potapkin,
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# Modeling of graphene-based NEMS
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# Physica E 44 (6), 949 (2012)
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# https://doi.org/10.1016/j.physe.2011.07.018
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#
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# Parameters must be in this order as here, otherwise their values may be changed.
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# The last one, S, is convenient for scaling the potential amplitude. S is a multiplication factor for A, B, C
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# A B C z0 alpha D1 D2 lambda1 lambda2 S
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# These are values according to Levedeva et al
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#C C 10.510 11.6523.34 35.883 3.34 4.16 -0.86232 0.10049 0.48703 0.46445 1.0
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# These are values by Z. Koziol et al.: https://arxiv.org/abs/1803.05162
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C C 14.558 21.204 1.8 3.198 4.16 -0.862 0.10049 0.6 0.4 1.0
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dump_lebedeva_000.cfg:2 0.05 0.05 3.35 -7.28468e-07 4.85145e-07 4.85145e-07 -1.6334e-07
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dump_lebedeva_001.cfg:2 0.05 0.05 3.35 -7.28468e-07 4.85145e-07 4.85145e-07 -1.6334e-07
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dump_lebedeva_002.cfg:2 0.1 0.1 3.35 -7.5313e-07 5.01468e-07 5.01468e-07 -1.69689e-07
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dump_lebedeva_003.cfg:2 0.15 0.15 3.35 -7.78625e-07 5.18417e-07 5.18417e-07 -1.76314e-07
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dump_lebedeva_004.cfg:2 0.2 0.2 3.35 -8.04983e-07 5.36017e-07 5.36017e-07 -1.8323e-07
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dump_lebedeva_005.cfg:2 0.25 0.25 3.35 -8.32238e-07 5.54298e-07 5.54298e-07 -1.90451e-07
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dump_lebedeva_006.cfg:2 0.3 0.3 3.35 -8.60425e-07 5.73288e-07 5.73288e-07 -1.97991e-07
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dump_lebedeva_007.cfg:2 0.35 0.35 3.35 -8.89579e-07 5.93019e-07 5.93019e-07 -2.05867e-07
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dump_lebedeva_008.cfg:2 0.4 0.4 3.35 -9.19739e-07 6.13522e-07 6.13522e-07 -2.14094e-07
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dump_lebedeva_009.cfg:2 0.45 0.45 3.35 -9.50945e-07 6.34832e-07 6.34832e-07 -2.2269e-07
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dump_lebedeva_010.cfg:2 0.5 0.5 3.35 -9.83237e-07 6.56984e-07 6.56984e-07 -2.31673e-07
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dump_lebedeva_011.cfg:2 0.55 0.55 3.35 -1.01666e-06 6.80016e-07 6.80016e-07 -2.41064e-07
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dump_lebedeva_012.cfg:2 0.6 0.6 3.35 -1.05125e-06 7.03966e-07 7.03966e-07 -2.50881e-07
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dump_lebedeva_013.cfg:2 0.65 0.65 3.35 -1.08707e-06 7.28875e-07 7.28875e-07 -2.61148e-07
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dump_lebedeva_014.cfg:2 0.7 0.7 3.35 -1.12416e-06 7.54787e-07 7.54787e-07 -2.71886e-07
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dump_lebedeva_015.cfg:2 0.75 0.75 3.35 -1.16257e-06 7.81747e-07 7.81747e-07 -2.83119e-07
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dump_lebedeva_016.cfg:2 0.8 0.8 3.35 -1.20235e-06 8.09802e-07 8.09802e-07 -2.94873e-07
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dump_lebedeva_017.cfg:2 0.85 0.85 3.35 -1.24357e-06 8.39001e-07 8.39001e-07 -3.07175e-07
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dump_lebedeva_018.cfg:2 0.9 0.9 3.35 -1.28627e-06 8.69398e-07 8.69398e-07 -3.20053e-07
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dump_lebedeva_019.cfg:2 0.95 0.95 3.35 -1.33053e-06 9.01046e-07 9.01046e-07 -3.33537e-07
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dump_lebedeva_020.cfg:2 1 1 3.35 -1.3764e-06 9.34005e-07 9.34005e-07 -3.47657e-07
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dump_lebedeva_021.cfg:2 1.05 1.05 3.35 -1.42395e-06 9.68333e-07 9.68333e-07 -3.62449e-07
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dump_lebedeva_022.cfg:2 1.1 1.1 3.35 -1.47325e-06 1.0041e-06 1.0041e-06 -3.77946e-07
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dump_lebedeva_023.cfg:2 1.15 1.15 3.35 -1.52438e-06 1.04136e-06 1.04136e-06 -3.94187e-07
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dump_lebedeva_024.cfg:2 1.2 1.2 3.35 -1.57742e-06 1.08019e-06 1.08019e-06 -4.1121e-07
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dump_lebedeva_025.cfg:2 1.25 1.25 3.35 -1.63243e-06 1.12067e-06 1.12067e-06 -4.29058e-07
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dump_lebedeva_026.cfg:2 1.3 1.3 3.35 -1.68951e-06 1.16288e-06 1.16288e-06 -4.47775e-07
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dump_lebedeva_027.cfg:2 1.35 1.35 3.35 -1.74875e-06 1.20689e-06 1.20689e-06 -4.67407e-07
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dump_lebedeva_028.cfg:2 1.4 1.4 3.35 -1.81023e-06 1.25279e-06 1.25279e-06 -4.88004e-07
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dump_lebedeva_029.cfg:2 1.45 1.45 3.35 -1.87406e-06 1.30067e-06 1.30067e-06 -5.0962e-07
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dump_lebedeva_030.cfg:2 1.5 1.5 3.35 -1.94033e-06 1.35063e-06 1.35063e-06 -5.32308e-07
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dump_lebedeva_031.cfg:2 1.55 1.55 3.35 -2.00916e-06 1.40277e-06 1.40277e-06 -5.56129e-07
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dump_lebedeva_032.cfg:2 1.6 1.6 3.35 -2.08065e-06 1.4572e-06 1.4572e-06 -5.81145e-07
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dump_lebedeva_033.cfg:2 1.65 1.65 3.35 -2.15492e-06 1.51402e-06 1.51402e-06 -6.07422e-07
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dump_lebedeva_034.cfg:2 1.7 1.7 3.35 -2.23209e-06 1.57336e-06 1.57336e-06 -6.3503e-07
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dump_lebedeva_035.cfg:2 1.75 1.75 3.35 -2.3123e-06 1.63533e-06 1.63533e-06 -6.64045e-07
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dump_lebedeva_036.cfg:2 1.8 1.8 3.35 -2.39567e-06 1.70008e-06 1.70008e-06 -6.94545e-07
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dump_lebedeva_037.cfg:2 1.85 1.85 3.35 -2.48236e-06 1.76774e-06 1.76774e-06 -7.26615e-07
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dump_lebedeva_038.cfg:2 1.9 1.9 3.35 -2.5725e-06 1.83844e-06 1.83844e-06 -7.60344e-07
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dump_lebedeva_039.cfg:2 1.95 1.95 3.35 -2.66625e-06 1.91236e-06 1.91236e-06 -7.95827e-07
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dump_lebedeva_040.cfg:2 2 2 3.35 -2.76379e-06 1.98965e-06 1.98965e-06 -8.33165e-07
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dump_lebedeva_041.cfg:2 2.05 2.05 3.35 -2.86528e-06 2.07047e-06 2.07047e-06 -8.72464e-07
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dump_lebedeva_042.cfg:2 2.1 2.1 3.35 -2.9709e-06 2.15503e-06 2.15503e-06 -9.1384e-07
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dump_lebedeva_043.cfg:2 2.15 2.15 3.35 -3.08085e-06 2.24349e-06 2.24349e-06 -9.57413e-07
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dump_lebedeva_044.cfg:2 2.2 2.2 3.35 -3.19532e-06 2.33607e-06 2.33607e-06 -1.00331e-06
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dump_lebedeva_045.cfg:2 2.25 2.25 3.35 -3.31452e-06 2.43298e-06 2.43298e-06 -1.05167e-06
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dump_lebedeva_046.cfg:2 2.3 2.3 3.35 -3.43869e-06 2.53444e-06 2.53444e-06 -1.10265e-06
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dump_lebedeva_047.cfg:2 2.35 2.35 3.35 -3.56805e-06 2.6407e-06 2.6407e-06 -1.15638e-06
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dump_lebedeva_048.cfg:2 2.4 2.4 3.35 -3.70284e-06 2.752e-06 2.752e-06 -1.21305e-06
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dump_lebedeva_049.cfg:2 2.45 2.45 3.35 -3.84334e-06 2.86861e-06 2.86861e-06 -1.27283e-06
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dump_lebedeva_050.cfg:2 2.5 2.5 3.35 -3.9898e-06 2.99082e-06 2.99082e-06 -1.3359e-06
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dump_lebedeva_051.cfg:2 2.55 2.55 3.35 -4.14252e-06 3.11892e-06 3.11892e-06 -1.40247e-06
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dump_lebedeva_052.cfg:2 2.6 2.6 3.35 -4.30179e-06 3.25323e-06 3.25323e-06 -1.47275e-06
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dump_lebedeva_053.cfg:2 2.65 2.65 3.35 -4.46795e-06 3.39408e-06 3.39408e-06 -1.54696e-06
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dump_lebedeva_054.cfg:2 2.7 2.7 3.35 -4.64132e-06 3.54184e-06 3.54184e-06 -1.62536e-06
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dump_lebedeva_055.cfg:2 2.75 2.75 3.35 -4.82225e-06 3.69686e-06 3.69686e-06 -1.70821e-06
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dump_lebedeva_056.cfg:2 2.8 2.8 3.35 -5.01113e-06 3.85956e-06 3.85956e-06 -1.79577e-06
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dump_lebedeva_057.cfg:2 2.85 2.85 3.35 -5.20835e-06 4.03036e-06 4.03036e-06 -1.88835e-06
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dump_lebedeva_058.cfg:2 2.9 2.9 3.35 -5.41431e-06 4.2097e-06 4.2097e-06 -1.98627e-06
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dump_lebedeva_059.cfg:2 2.95 2.95 3.35 -5.62947e-06 4.39805e-06 4.39805e-06 -2.08985e-06
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dump_lebedeva_060.cfg:2 3 3 3.35 -5.85427e-06 4.59593e-06 4.59593e-06 -2.19948e-06
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dump_lebedeva_061.cfg:2 3.05 3.05 3.35 -6.08923e-06 4.80386e-06 4.80386e-06 -2.31553e-06
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dump_lebedeva_062.cfg:2 3.1 3.1 3.35 -6.33484e-06 5.02241e-06 5.02241e-06 -2.43842e-06
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dump_lebedeva_063.cfg:2 3.15 3.15 3.35 -6.59165e-06 5.25219e-06 5.25219e-06 -2.56859e-06
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dump_lebedeva_064.cfg:2 3.2 3.2 3.35 -6.86025e-06 5.49384e-06 5.49384e-06 -2.70652e-06
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dump_lebedeva_065.cfg:2 3.25 3.25 3.35 -7.14125e-06 5.74802e-06 5.74802e-06 -2.85272e-06
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dump_lebedeva_066.cfg:2 3.3 3.3 3.35 -7.43528e-06 6.01548e-06 6.01548e-06 -3.00774e-06
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dump_lebedeva_067.cfg:2 3.35 3.35 3.35 -7.74303e-06 6.29696e-06 6.29696e-06 -3.17215e-06
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dump_lebedeva_068.cfg:2 3.4 3.4 3.35 -8.06522e-06 6.5933e-06 6.5933e-06 -3.3466e-06
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dump_lebedeva_069.cfg:2 3.45 3.45 3.35 -8.40262e-06 6.90535e-06 6.90535e-06 -3.53174e-06
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dump_lebedeva_070.cfg:2 3.5 3.5 3.35 -8.75603e-06 7.23404e-06 7.23404e-06 -3.72831e-06
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dump_lebedeva_071.cfg:2 3.55 3.55 3.35 -9.12632e-06 7.58035e-06 7.58035e-06 -3.93708e-06
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dump_lebedeva_072.cfg:2 3.6 3.6 3.35 -9.51438e-06 7.94533e-06 7.94533e-06 -4.15889e-06
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dump_lebedeva_073.cfg:2 3.65 3.65 3.35 -9.92118e-06 8.33009e-06 8.33009e-06 -4.39462e-06
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dump_lebedeva_074.cfg:2 3.7 3.7 3.35 -1.03477e-05 8.73582e-06 8.73582e-06 -4.64524e-06
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dump_lebedeva_075.cfg:2 3.75 3.75 3.35 -1.07951e-05 9.16377e-06 9.16377e-06 -4.91178e-06
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dump_lebedeva_076.cfg:2 3.8 3.8 3.35 -1.12645e-05 9.61529e-06 9.61529e-06 -5.19536e-06
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dump_lebedeva_077.cfg:2 3.85 3.85 3.35 -1.17571e-05 1.00918e-05 1.00918e-05 -5.49717e-06
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dump_lebedeva_078.cfg:2 3.9 3.9 3.35 -1.22741e-05 1.05949e-05 1.05949e-05 -5.8185e-06
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dump_lebedeva_079.cfg:2 3.95 3.95 3.35 -1.2817e-05 1.11261e-05 1.11261e-05 -6.16074e-06
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dump_lebedeva_080.cfg:2 4 4 3.35 -1.33872e-05 1.16872e-05 1.16872e-05 -6.52537e-06
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dump_lebedeva_081.cfg:2 4.05 4.05 3.35 -1.39863e-05 1.22801e-05 1.22801e-05 -6.91402e-06
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dump_lebedeva_082.cfg:2 4.1 4.1 3.35 -1.46158e-05 1.29067e-05 1.29067e-05 -7.32841e-06
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dump_lebedeva_083.cfg:2 4.15 4.15 3.35 -1.52776e-05 1.35692e-05 1.35692e-05 -7.77041e-06
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dump_lebedeva_084.cfg:2 4.2 4.2 3.35 -1.59734e-05 1.42698e-05 1.42698e-05 -8.24204e-06
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dump_lebedeva_085.cfg:2 4.25 4.25 3.35 -1.67052e-05 1.50109e-05 1.50109e-05 -8.74547e-06
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dump_lebedeva_086.cfg:2 4.3 4.3 3.35 -1.74752e-05 1.57951e-05 1.57951e-05 -9.28307e-06
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dump_lebedeva_087.cfg:2 4.35 4.35 3.35 -1.82855e-05 1.66251e-05 1.66251e-05 -9.85736e-06
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dump_lebedeva_088.cfg:2 4.4 4.4 3.35 -1.91385e-05 1.75039e-05 1.75039e-05 -1.04711e-05
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dump_lebedeva_089.cfg:2 4.45 4.45 3.35 -2.00367e-05 1.84346e-05 1.84346e-05 -1.11272e-05
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dump_lebedeva_090.cfg:2 4.5 4.5 3.35 -2.09829e-05 1.94207e-05 1.94207e-05 -1.1829e-05
|
||||
dump_lebedeva_091.cfg:2 4.55 4.55 3.35 -2.19798e-05 2.04656e-05 2.04656e-05 -1.25798e-05
|
||||
dump_lebedeva_092.cfg:2 4.6 4.6 3.35 -2.30305e-05 2.15733e-05 2.15733e-05 -1.33834e-05
|
||||
dump_lebedeva_093.cfg:2 4.65 4.65 3.35 -2.41382e-05 2.27478e-05 2.27478e-05 -1.42439e-05
|
||||
dump_lebedeva_094.cfg:2 4.7 4.7 3.35 -2.53065e-05 2.39936e-05 2.39936e-05 -1.51657e-05
|
||||
dump_lebedeva_095.cfg:2 4.75 4.75 3.35 -2.65389e-05 2.53153e-05 2.53153e-05 -1.61536e-05
|
||||
dump_lebedeva_096.cfg:2 4.8 4.8 3.35 -2.78393e-05 2.67182e-05 2.67182e-05 -1.72127e-05
|
||||
dump_lebedeva_097.cfg:2 4.85 4.85 3.35 -2.92121e-05 2.82074e-05 2.82074e-05 -1.83485e-05
|
||||
dump_lebedeva_098.cfg:2 4.9 4.9 3.35 -3.06616e-05 2.9789e-05 2.9789e-05 -1.95673e-05
|
||||
dump_lebedeva_099.cfg:2 4.95 4.95 3.35 -3.21926e-05 3.1469e-05 3.1469e-05 -2.08755e-05
|
||||
dump_lebedeva_100.cfg:2 5 5 3.35 -3.38103e-05 3.32542e-05 3.32542e-05 -2.22803e-05
|
||||
dump_lebedeva_101.cfg:2 5.05 5.05 3.35 -3.55199e-05 3.51516e-05 3.51516e-05 -2.37895e-05
|
||||
dump_lebedeva_102.cfg:2 5.1 5.1 3.35 -3.73274e-05 3.7169e-05 3.7169e-05 -2.54115e-05
|
||||
dump_lebedeva_103.cfg:2 5.15 5.15 3.35 -3.9239e-05 3.93146e-05 3.93146e-05 -2.71554e-05
|
||||
dump_lebedeva_104.cfg:2 5.2 5.2 3.35 -4.12612e-05 4.15971e-05 4.15971e-05 -2.90313e-05
|
||||
dump_lebedeva_105.cfg:2 5.25 5.25 3.35 -4.34011e-05 4.4026e-05 4.4026e-05 -3.10499e-05
|
||||
dump_lebedeva_106.cfg:2 5.3 5.3 3.35 -4.56664e-05 4.66115e-05 4.66115e-05 -3.32231e-05
|
||||
dump_lebedeva_107.cfg:2 5.35 5.35 3.35 -4.80651e-05 4.93643e-05 4.93643e-05 -3.55636e-05
|
||||
dump_lebedeva_108.cfg:2 5.4 5.4 3.35 -5.06058e-05 5.22962e-05 5.22962e-05 -3.80853e-05
|
||||
dump_lebedeva_109.cfg:2 5.45 5.45 3.35 -5.32979e-05 5.54196e-05 5.54196e-05 -4.08035e-05
|
||||
dump_lebedeva_110.cfg:2 5.5 5.5 3.35 -5.61512e-05 5.8748e-05 5.8748e-05 -4.37346e-05
|
||||
dump_lebedeva_111.cfg:2 5.55 5.55 3.35 -5.91763e-05 6.22957e-05 6.22957e-05 -4.68968e-05
|
||||
dump_lebedeva_112.cfg:2 5.6 5.6 3.35 -6.23847e-05 6.60782e-05 6.60782e-05 -5.03095e-05
|
||||
dump_lebedeva_113.cfg:2 5.65 5.65 3.35 -6.57883e-05 7.01119e-05 7.01119e-05 -5.39942e-05
|
||||
dump_lebedeva_114.cfg:2 5.7 5.7 3.35 -6.94003e-05 7.44146e-05 7.44146e-05 -5.79742e-05
|
||||
dump_lebedeva_115.cfg:2 5.75 5.75 3.35 -7.32346e-05 7.90054e-05 7.90054e-05 -6.22749e-05
|
||||
dump_lebedeva_116.cfg:2 5.8 5.8 3.35 -7.7306e-05 8.39045e-05 8.39045e-05 -6.69239e-05
|
||||
dump_lebedeva_117.cfg:2 5.85 5.85 3.35 -8.16306e-05 8.91338e-05 8.91338e-05 -7.19515e-05
|
||||
dump_lebedeva_118.cfg:2 5.9 5.9 3.35 -8.62253e-05 9.47167e-05 9.47167e-05 -7.73906e-05
|
||||
dump_lebedeva_119.cfg:2 5.95 5.95 3.35 -9.11085e-05 0.000100678 0.000100678 -8.32771e-05
|
||||
dump_lebedeva_120.cfg:2 6 6 3.35 -9.62998e-05 0.000107044 0.000107044 -8.96501e-05
|
||||
dump_lebedeva_121.cfg:2 6.05 6.05 3.35 -0.00010182 0.000113845 0.000113845 -9.65522e-05
|
||||
dump_lebedeva_122.cfg:2 6.1 6.1 3.35 -0.000107692 0.000121109 0.000121109 -0.00010403
|
||||
dump_lebedeva_123.cfg:2 6.15 6.15 3.35 -0.000113939 0.000128869 0.000128869 -0.000112134
|
||||
dump_lebedeva_124.cfg:2 6.2 6.2 3.35 -0.000120588 0.000137161 0.000137161 -0.00012092
|
||||
dump_lebedeva_125.cfg:2 6.25 6.25 3.35 -0.000127665 0.00014602 0.00014602 -0.000130447
|
||||
dump_lebedeva_126.cfg:2 6.3 6.3 3.35 -0.0001352 0.000155486 0.000155486 -0.000140781
|
||||
dump_lebedeva_127.cfg:2 6.35 6.35 3.35 -0.000143224 0.000165599 0.000165599 -0.000151993
|
||||
dump_lebedeva_128.cfg:2 6.4 6.4 3.35 -0.000151771 0.000176402 0.000176402 -0.000164159
|
||||
dump_lebedeva_129.cfg:2 6.45 6.45 3.35 -0.000160877 0.000187942 0.000187942 -0.000177363
|
||||
dump_lebedeva_130.cfg:2 6.5 6.5 3.35 -0.000170579 0.000200265 0.000200265 -0.000191696
|
||||
dump_lebedeva_131.cfg:2 6.55 6.55 3.35 -0.000180917 0.000213422 0.000213422 -0.000207254
|
||||
dump_lebedeva_132.cfg:2 6.6 6.6 3.35 -0.000191936 0.000227463 0.000227463 -0.000224142
|
||||
dump_lebedeva_133.cfg:2 6.65 6.65 3.35 -0.000203679 0.000242442 0.000242442 -0.000242475
|
||||
dump_lebedeva_134.cfg:2 6.7 6.7 3.35 -0.000216196 0.000258414 0.000258414 -0.000262372
|
||||
dump_lebedeva_135.cfg:2 6.75 6.75 3.35 -0.000229538 0.000275433 0.000275433 -0.000283962
|
||||
dump_lebedeva_136.cfg:2 6.8 6.8 3.35 -0.000243758 0.000293556 0.000293556 -0.000307385
|
||||
dump_lebedeva_137.cfg:2 6.85 6.85 3.35 -0.000258913 0.000312838 0.000312838 -0.000332786
|
||||
dump_lebedeva_138.cfg:2 6.9 6.9 3.35 -0.000275062 0.000333333 0.000333333 -0.000360319
|
||||
dump_lebedeva_139.cfg:2 6.95 6.95 3.35 -0.000292267 0.000355095 0.000355095 -0.000390146
|
||||
dump_lebedeva_140.cfg:2 7 7 3.35 -0.000310593 0.000378175 0.000378175 -0.000422436
|
||||
dump_lebedeva_141.cfg:2 7.05 7.05 3.35 -0.000330108 0.000402619 0.000402619 -0.000457365
|
||||
dump_lebedeva_142.cfg:2 7.1 7.1 3.35 -0.000350879 0.000428469 0.000428469 -0.000495113
|
||||
dump_lebedeva_143.cfg:2 7.15 7.15 3.35 -0.000372979 0.000455762 0.000455762 -0.000535863
|
||||
dump_lebedeva_144.cfg:2 7.2 7.2 3.35 -0.00039648 0.000484526 0.000484526 -0.000579799
|
||||
dump_lebedeva_145.cfg:2 7.25 7.25 3.35 -0.000421456 0.000514779 0.000514779 -0.000627106
|
||||
dump_lebedeva_146.cfg:2 7.3 7.3 3.35 -0.000447982 0.000546532 0.000546532 -0.000677963
|
||||
dump_lebedeva_147.cfg:2 7.35 7.35 3.35 -0.000476134 0.000579777 0.000579777 -0.00073254
|
||||
dump_lebedeva_148.cfg:2 7.4 7.4 3.35 -0.000505985 0.000614495 0.000614495 -0.000790995
|
||||
dump_lebedeva_149.cfg:2 7.45 7.45 3.35 -0.000537607 0.000650647 0.000650647 -0.000853465
|
||||
dump_lebedeva_150.cfg:2 7.5 7.5 3.35 -0.000571072 0.00068817 0.00068817 -0.000920065
|
||||
dump_lebedeva_151.cfg:2 7.55 7.55 3.35 -0.000606446 0.000726976 0.000726976 -0.000990869
|
||||
dump_lebedeva_152.cfg:2 7.6 7.6 3.35 -0.000643789 0.000766944 0.000766944 -0.00106591
|
||||
dump_lebedeva_153.cfg:2 7.65 7.65 3.35 -0.000683157 0.000807914 0.000807914 -0.00114516
|
||||
dump_lebedeva_154.cfg:2 7.7 7.7 3.35 -0.000724594 0.000849679 0.000849679 -0.00122852
|
||||
dump_lebedeva_155.cfg:2 7.75 7.75 3.35 -0.000768134 0.000891973 0.000891973 -0.00131579
|
||||
dump_lebedeva_156.cfg:2 7.8 7.8 3.35 -0.000813794 0.000934461 0.000934461 -0.00140665
|
||||
dump_lebedeva_157.cfg:2 7.85 7.85 3.35 -0.000861576 0.000976723 0.000976723 -0.00150065
|
||||
dump_lebedeva_158.cfg:2 7.9 7.9 3.35 -0.000911454 0.00101824 0.00101824 -0.00159712
|
||||
dump_lebedeva_159.cfg:2 7.95 7.95 3.35 -0.000963377 0.00105837 0.00105837 -0.00169522
|
||||
dump_lebedeva_160.cfg:2 8 8 3.35 -0.00101726 0.00109635 0.00109635 -0.0017938
|
||||
dump_lebedeva_161.cfg:2 8.05 8.05 3.35 -0.00107296 0.00113122 0.00113122 -0.00189141
|
||||
dump_lebedeva_162.cfg:2 8.1 8.1 3.35 -0.00113031 0.00116189 0.00116189 -0.0019862
|
||||
dump_lebedeva_163.cfg:2 8.15 8.15 3.35 -0.00118906 0.00118703 0.00118703 -0.0020759
|
||||
dump_lebedeva_164.cfg:2 8.2 8.2 3.35 -0.00124889 0.00120514 0.00120514 -0.00215768
|
||||
dump_lebedeva_165.cfg:2 8.25 8.25 3.35 -0.00130942 0.00121448 0.00121448 -0.00222816
|
||||
dump_lebedeva_166.cfg:2 8.3 8.3 3.35 -0.00137016 0.0012131 0.0012131 -0.00228327
|
||||
dump_lebedeva_167.cfg:2 8.35 8.35 3.35 -0.00143052 0.00119887 0.00119887 -0.00231823
|
||||
dump_lebedeva_168.cfg:2 8.4 8.4 3.35 -0.0014898 0.00116948 0.00116948 -0.00232745
|
||||
dump_lebedeva_169.cfg:2 8.45 8.45 3.35 -0.00154717 0.0011225 0.0011225 -0.00230454
|
||||
dump_lebedeva_170.cfg:2 8.5 8.5 3.35 -0.00160171 0.00105547 0.00105547 -0.00224225
|
||||
dump_lebedeva_171.cfg:2 8.55 8.55 3.35 -0.00165235 0.000965967 0.000965967 -0.00213251
|
||||
dump_lebedeva_172.cfg:2 8.6 8.6 3.35 -0.0016979 0.000851713 0.000851713 -0.00196648
|
||||
dump_lebedeva_173.cfg:2 8.65 8.65 3.35 -0.00173707 0.000710734 0.000710734 -0.00173463
|
||||
dump_lebedeva_174.cfg:2 8.7 8.7 3.35 -0.0017685 0.000541499 0.000541499 -0.00142693
|
||||
dump_lebedeva_175.cfg:2 8.75 8.75 3.35 -0.00179074 0.000343087 0.000343087 -0.00103307
|
||||
dump_lebedeva_176.cfg:2 8.8 8.8 3.35 -0.00180232 0.000115357 0.000115357 -0.000542695
|
||||
dump_lebedeva_177.cfg:2 8.85 8.85 3.35 -0.0018018 -0.000140879 -0.000140879 5.41894e-05
|
||||
dump_lebedeva_178.cfg:2 8.9 8.9 3.35 -0.00178779 -0.000423708 -0.000423708 0.000766841
|
||||
dump_lebedeva_179.cfg:2 8.95 8.95 3.35 -0.00175903 -0.000729982 -0.000729982 0.0016033
|
||||
dump_lebedeva_180.cfg:2 9 9 3.35 -0.00171447 -0.00105523 -0.00105523 0.0025699
|
||||
dump_lebedeva_181.cfg:2 9.05 9.05 3.35 -0.00165329 -0.00139363 -0.00139363 0.0036707
|
||||
dump_lebedeva_182.cfg:2 9.1 9.1 3.35 -0.00157501 -0.00173803 -0.00173803 0.004907
|
||||
dump_lebedeva_183.cfg:2 9.15 9.15 3.35 -0.00147953 -0.00208003 -0.00208003 0.00627678
|
||||
dump_lebedeva_184.cfg:2 9.2 9.2 3.35 -0.0013672 -0.0024102 -0.0024102 0.00777429
|
||||
dump_lebedeva_185.cfg:2 9.25 9.25 3.35 -0.00123887 -0.00271832 -0.00271832 0.00938966
|
||||
dump_lebedeva_186.cfg:2 9.3 9.3 3.35 -0.00109592 -0.00299369 -0.00299369 0.0111087
|
||||
dump_lebedeva_187.cfg:2 9.35 9.35 3.35 -0.00094023 -0.00322559 -0.00322559 0.0129126
|
||||
dump_lebedeva_188.cfg:2 9.4 9.4 3.35 -0.000774254 -0.00340369 -0.00340369 0.0147786
|
||||
dump_lebedeva_189.cfg:2 9.45 9.45 3.35 -0.000600916 -0.00351856 -0.00351856 0.0166793
|
||||
dump_lebedeva_190.cfg:2 9.5 9.5 3.35 -0.000423587 -0.00356214 -0.00356214 0.0185843
|
||||
dump_lebedeva_191.cfg:2 9.55 9.55 3.35 -0.000245994 -0.00352827 -0.00352827 0.0204597
|
||||
dump_lebedeva_192.cfg:2 9.6 9.6 3.35 -7.21178e-05 -0.00341303 -0.00341303 0.0222702
|
||||
dump_lebedeva_193.cfg:2 9.65 9.65 3.35 9.39296e-05 -0.00321513 -0.00321513 0.023979
|
||||
dump_lebedeva_194.cfg:2 9.7 9.7 3.35 0.000248042 -0.00293614 -0.00293614 0.0255499
|
||||
dump_lebedeva_195.cfg:2 9.75 9.75 3.35 0.000386266 -0.00258056 -0.00258056 0.0269479
|
||||
dump_lebedeva_196.cfg:2 9.8 9.8 3.35 0.000504944 -0.0021558 -0.0021558 0.0281408
|
||||
dump_lebedeva_197.cfg:2 9.85 9.85 3.35 0.00060086 -0.00167196 -0.00167196 0.0291004
|
||||
dump_lebedeva_198.cfg:2 9.9 9.9 3.35 0.000671363 -0.00114156 -0.00114156 0.0298033
|
||||
dump_lebedeva_199.cfg:2 9.95 9.95 3.35 0.000714479 -0.000578996 -0.000578996 0.0302321
|
||||
dump_lebedeva_200.cfg:2 10 10 3.35 0.000728988 8.26726e-17 8.26726e-17 0.0303763
|
||||
dump_lebedeva_201.cfg:2 10.05 10.05 3.35 0.000714479 0.000578996 0.000578996 0.0302321
|
||||
dump_lebedeva_202.cfg:2 10.1 10.1 3.35 0.000671363 0.00114156 0.00114156 0.0298033
|
||||
dump_lebedeva_203.cfg:2 10.15 10.15 3.35 0.00060086 0.00167196 0.00167196 0.0291004
|
||||
dump_lebedeva_204.cfg:2 10.2 10.2 3.35 0.000504944 0.0021558 0.0021558 0.0281408
|
||||
dump_lebedeva_205.cfg:2 10.25 10.25 3.35 0.000386266 0.00258056 0.00258056 0.0269479
|
||||
dump_lebedeva_206.cfg:2 10.3 10.3 3.35 0.000248042 0.00293614 0.00293614 0.0255499
|
||||
dump_lebedeva_207.cfg:2 10.35 10.35 3.35 9.39296e-05 0.00321513 0.00321513 0.023979
|
||||
dump_lebedeva_208.cfg:2 10.4 10.4 3.35 -7.21178e-05 0.00341303 0.00341303 0.0222702
|
||||
dump_lebedeva_209.cfg:2 10.45 10.45 3.35 -0.000245994 0.00352827 0.00352827 0.0204597
|
||||
dump_lebedeva_210.cfg:2 10.5 10.5 3.35 -0.000423587 0.00356214 0.00356214 0.0185843
|
||||
dump_lebedeva_211.cfg:2 10.55 10.55 3.35 -0.000600916 0.00351856 0.00351856 0.0166793
|
||||
dump_lebedeva_212.cfg:2 10.6 10.6 3.35 -0.000774254 0.00340369 0.00340369 0.0147786
|
||||
dump_lebedeva_213.cfg:2 10.65 10.65 3.35 -0.00094023 0.00322559 0.00322559 0.0129126
|
||||
dump_lebedeva_214.cfg:2 10.7 10.7 3.35 -0.00109592 0.00299369 0.00299369 0.0111087
|
||||
dump_lebedeva_215.cfg:2 10.75 10.75 3.35 -0.00123887 0.00271832 0.00271832 0.00938966
|
||||
dump_lebedeva_216.cfg:2 10.8 10.8 3.35 -0.0013672 0.0024102 0.0024102 0.00777429
|
||||
dump_lebedeva_217.cfg:2 10.85 10.85 3.35 -0.00147953 0.00208003 0.00208003 0.00627678
|
||||
dump_lebedeva_218.cfg:2 10.9 10.9 3.35 -0.00157501 0.00173803 0.00173803 0.004907
|
||||
dump_lebedeva_219.cfg:2 10.95 10.95 3.35 -0.00165329 0.00139363 0.00139363 0.0036707
|
||||
dump_lebedeva_220.cfg:2 11 11 3.35 -0.00171447 0.00105523 0.00105523 0.0025699
|
||||
dump_lebedeva_221.cfg:2 11.05 11.05 3.35 -0.00175903 0.000729982 0.000729982 0.0016033
|
||||
dump_lebedeva_222.cfg:2 11.1 11.1 3.35 -0.00178779 0.000423708 0.000423708 0.000766841
|
||||
dump_lebedeva_223.cfg:2 11.15 11.15 3.35 -0.0018018 0.000140879 0.000140879 5.41894e-05
|
||||
dump_lebedeva_224.cfg:2 11.2 11.2 3.35 -0.00180232 -0.000115357 -0.000115357 -0.000542695
|
||||
dump_lebedeva_225.cfg:2 11.25 11.25 3.35 -0.00179074 -0.000343087 -0.000343087 -0.00103307
|
||||
dump_lebedeva_226.cfg:2 11.3 11.3 3.35 -0.0017685 -0.000541499 -0.000541499 -0.00142693
|
||||
dump_lebedeva_227.cfg:2 11.35 11.35 3.35 -0.00173707 -0.000710734 -0.000710734 -0.00173463
|
||||
dump_lebedeva_228.cfg:2 11.4 11.4 3.35 -0.0016979 -0.000851713 -0.000851713 -0.00196648
|
||||
dump_lebedeva_229.cfg:2 11.45 11.45 3.35 -0.00165235 -0.000965967 -0.000965967 -0.00213251
|
||||
dump_lebedeva_230.cfg:2 11.5 11.5 3.35 -0.00160171 -0.00105547 -0.00105547 -0.00224225
|
||||
dump_lebedeva_231.cfg:2 11.55 11.55 3.35 -0.00154717 -0.0011225 -0.0011225 -0.00230454
|
||||
dump_lebedeva_232.cfg:2 11.6 11.6 3.35 -0.0014898 -0.00116948 -0.00116948 -0.00232745
|
||||
dump_lebedeva_233.cfg:2 11.65 11.65 3.35 -0.00143052 -0.00119887 -0.00119887 -0.00231823
|
||||
dump_lebedeva_234.cfg:2 11.7 11.7 3.35 -0.00137016 -0.0012131 -0.0012131 -0.00228327
|
||||
dump_lebedeva_235.cfg:2 11.75 11.75 3.35 -0.00130942 -0.00121448 -0.00121448 -0.00222816
|
||||
dump_lebedeva_236.cfg:2 11.8 11.8 3.35 -0.00124889 -0.00120514 -0.00120514 -0.00215768
|
||||
dump_lebedeva_237.cfg:2 11.85 11.85 3.35 -0.00118906 -0.00118703 -0.00118703 -0.0020759
|
||||
dump_lebedeva_238.cfg:2 11.9 11.9 3.35 -0.00113031 -0.00116189 -0.00116189 -0.0019862
|
||||
dump_lebedeva_239.cfg:2 11.95 11.95 3.35 -0.00107296 -0.00113122 -0.00113122 -0.00189141
|
||||
dump_lebedeva_240.cfg:2 12 12 3.35 -0.00101726 -0.00109635 -0.00109635 -0.0017938
|
||||
dump_lebedeva_241.cfg:2 12.05 12.05 3.35 -0.000963377 -0.00105837 -0.00105837 -0.00169522
|
||||
dump_lebedeva_242.cfg:2 12.1 12.1 3.35 -0.000911454 -0.00101824 -0.00101824 -0.00159712
|
||||
dump_lebedeva_243.cfg:2 12.15 12.15 3.35 -0.000861576 -0.000976723 -0.000976723 -0.00150065
|
||||
dump_lebedeva_244.cfg:2 12.2 12.2 3.35 -0.000813794 -0.000934461 -0.000934461 -0.00140665
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
dump_lebedeva_383.cfg:2 19.15 19.15 3.35 -1.24357e-06 -8.39001e-07 -8.39001e-07 -3.07175e-07
|
||||
dump_lebedeva_384.cfg:2 19.2 19.2 3.35 -1.20235e-06 -8.09802e-07 -8.09802e-07 -2.94873e-07
|
||||
dump_lebedeva_385.cfg:2 19.25 19.25 3.35 -1.16257e-06 -7.81747e-07 -7.81747e-07 -2.83119e-07
|
||||
dump_lebedeva_386.cfg:2 19.3 19.3 3.35 -1.12416e-06 -7.54787e-07 -7.54787e-07 -2.71886e-07
|
||||
dump_lebedeva_387.cfg:2 19.35 19.35 3.35 -1.08707e-06 -7.28875e-07 -7.28875e-07 -2.61148e-07
|
||||
dump_lebedeva_388.cfg:2 19.4 19.4 3.35 -1.05125e-06 -7.03966e-07 -7.03966e-07 -2.50881e-07
|
||||
dump_lebedeva_389.cfg:2 19.45 19.45 3.35 -1.01666e-06 -6.80016e-07 -6.80016e-07 -2.41064e-07
|
||||
dump_lebedeva_390.cfg:2 19.5 19.5 3.35 -9.83237e-07 -6.56984e-07 -6.56984e-07 -2.31673e-07
|
||||
dump_lebedeva_391.cfg:2 19.55 19.55 3.35 -9.50945e-07 -6.34832e-07 -6.34832e-07 -2.2269e-07
|
||||
dump_lebedeva_392.cfg:2 19.6 19.6 3.35 -9.19739e-07 -6.13522e-07 -6.13522e-07 -2.14094e-07
|
||||
dump_lebedeva_393.cfg:2 19.65 19.65 3.35 -8.89579e-07 -5.93019e-07 -5.93019e-07 -2.05867e-07
|
||||
dump_lebedeva_394.cfg:2 19.7 19.7 3.35 -8.60425e-07 -5.73288e-07 -5.73288e-07 -1.97991e-07
|
||||
dump_lebedeva_395.cfg:2 19.75 19.75 3.35 -8.32238e-07 -5.54298e-07 -5.54298e-07 -1.90451e-07
|
||||
dump_lebedeva_396.cfg:2 19.8 19.8 3.35 -8.04983e-07 -5.36017e-07 -5.36017e-07 -1.8323e-07
|
||||
dump_lebedeva_397.cfg:2 19.85 19.85 3.35 -7.78625e-07 -5.18417e-07 -5.18417e-07 -1.76314e-07
|
||||
dump_lebedeva_398.cfg:2 19.9 19.9 3.35 -7.5313e-07 -5.01468e-07 -5.01468e-07 -1.69689e-07
|
||||
dump_lebedeva_399.cfg:2 19.95 19.95 3.35 -7.28468e-07 -4.85145e-07 -4.85145e-07 -1.6334e-07
|
||||
|
|
@ -0,0 +1,90 @@
|
|||
#!/usr/bin/perl
|
||||
# Computes potential energy of atom as a function of distance from another atom
|
||||
# and computes numerical derivates of potential.
|
||||
# The script was used to check if results from LAMMPS (using 2particles.in)
|
||||
# are the same as these computed b this script.
|
||||
# Prints results to STDOUT.
|
||||
# Hence, use it like this:
|
||||
# ./LebDer.pl > PerlResult.dat
|
||||
# After that use lebedeva00.plot
|
||||
#
|
||||
# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland
|
||||
# Email: softquake@gmail.com
|
||||
|
||||
# Parameters used by ZJK for Lebedeva
|
||||
my $LEB_A = -14.558;
|
||||
my $LEB_B = 21.204;
|
||||
my $LEB_alpha = 4.16;
|
||||
my $LEB_C = 1.8;
|
||||
my $LEB_D1 = -0.862;
|
||||
my $LEB_D2 = 0.10049; # has very strong influence on position of minimum
|
||||
my $LEB_lambda1 = 0.6; # has influance on splitting of AB-AA.
|
||||
my $LEB_lambda2 = 0.4; # has strong influence on position of minimum
|
||||
my $LEB_z0 = 3.198;
|
||||
my $LEBSCALE =1.0;
|
||||
|
||||
$Z0=3.35;
|
||||
|
||||
$CX0 = 10;
|
||||
$CY0 = 10;
|
||||
|
||||
for (my $t=0; $t<400; $t++) {
|
||||
my $X0 = 0.001 + 0.05*$t;
|
||||
my $Y0 = 0.001 + 0.05*$t;
|
||||
my $Z = $Z0;
|
||||
print $X0, "\t", $Y0, "\t", $Z, "\t",&LEB($X0, $Y0, $Z), "\t", &DLEBX($X0, $Y0, $Z),"\t",&DLEBY($X0, $Y0, $Z), "\t", &DLEBZ($X0, $Y0, $Z),"\n";
|
||||
}
|
||||
|
||||
###############################################################################################
|
||||
|
||||
sub LEB {
|
||||
my $x = shift;
|
||||
my $y = shift;
|
||||
my $z = shift;
|
||||
|
||||
my $rho2 = ($x-$CX0)*($x-$CX0) + ($y-$CY0)*($y-$CY0);
|
||||
my $r = sqrt($rho2 + ($Z0)*($Z0));
|
||||
my $zr = ($LEB_z0/$r)*($LEB_z0/$r);
|
||||
my $zr6 = $zr*$zr*$zr;
|
||||
|
||||
my $ONE = $LEB_C*(1+$LEB_D1*$rho2+$LEB_D2*$rho2*$rho2);
|
||||
my $TWO = exp(-$LEB_lambda1*$rho2)*exp(-$LEB_lambda2*($z*$z-$LEB_z0*$LEB_z0));
|
||||
my $U = $LEB_A*$zr6 +$LEB_B*exp(-$LEB_alpha*($r-$LEB_z0)) + $ONE*$TWO;
|
||||
return $U;
|
||||
}
|
||||
|
||||
sub DLEBX { # finding derivative at $x
|
||||
my $x = shift;
|
||||
my $y = shift;
|
||||
my $z = shift;
|
||||
|
||||
my $h = 0.0001;
|
||||
|
||||
my $D = (&LEB($x+$h, $y, $z)-&LEB($x-$h, $y, $z))/(2*$h);
|
||||
|
||||
return $D;
|
||||
}
|
||||
|
||||
sub DLEBY { # finding derivative at $y
|
||||
my $x = shift;
|
||||
my $y = shift;
|
||||
my $z = shift;
|
||||
|
||||
my $h = 0.0001;
|
||||
|
||||
my $D = (&LEB($x, $y+$h, $z)-&LEB($x, $y-$h, $z))/(2*$h);
|
||||
|
||||
return $D;
|
||||
}
|
||||
|
||||
sub DLEBZ { # finding derivative at $z
|
||||
my $x = shift;
|
||||
my $y = shift;
|
||||
my $z = shift;
|
||||
|
||||
my $h = 0.0001;
|
||||
|
||||
my $D = (&LEB($x, $y, $z+$h)-&LEB($x, $y, $z-$h))/(2*$h);
|
||||
|
||||
return $D;
|
||||
}
|
||||
|
|
@ -0,0 +1,34 @@
|
|||
# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland
|
||||
# Email: softquake@gmail.com
|
||||
|
||||
set term x11;
|
||||
unset log
|
||||
unset title
|
||||
set size 1.0,1.0
|
||||
|
||||
set encoding iso_8859_1
|
||||
#set term postscript eps enhanced color "Helvetica" 18;
|
||||
#set output "lebedeva00.eps"
|
||||
|
||||
set zero 1e-018;
|
||||
|
||||
set xlabel "x,y [{\305}]" font "Helvetica,18";
|
||||
set ylabel "U [eV/atom]" font "Helvetica,18";
|
||||
|
||||
set key font ",18"
|
||||
|
||||
set key right
|
||||
set key top
|
||||
|
||||
set pointsize 1.2
|
||||
|
||||
set xrange [0:20]
|
||||
set yrange [-0.002:0.001]
|
||||
#set yrange [-0.01:0.01]
|
||||
#set yrange [*:*]
|
||||
|
||||
plot \
|
||||
"LamppsResult.dat" u 2:5 t "Leb LAMMPS",\
|
||||
"PerlResult.dat" u 1:($4*0.001/2.) w l t "Leb Perl"
|
||||
|
||||
exit
|
||||
|
|
@ -0,0 +1,14 @@
|
|||
# Lebedeva Potential. Original values from Lebedeva. May be played with ;)
|
||||
#
|
||||
# Cite as: Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov, Yurii E. Lozovik, Boris V. Potapkin,
|
||||
# Modeling of graphene-based NEMS
|
||||
# Physica E 44 (6), 949 (2012)
|
||||
# https://doi.org/10.1016/j.physe.2011.07.018
|
||||
#
|
||||
# Parameters must be in this order as here, otherwise their values may be changed.
|
||||
# The last one, S, is convenient for scaling the potential amplitude. S is a multiplication factor for A, B, C
|
||||
# A B C z0 alpha D1 D2 lambda1 lambda2 S
|
||||
# These are values according to Levedeva et al
|
||||
#C C 10.510 11.6523.34 35.883 3.34 4.16 -0.86232 0.10049 0.48703 0.46445 1.0
|
||||
# These are values by Z. Koziol et al.: https://arxiv.org/abs/1803.05162
|
||||
C C 14.558 21.204 1.8 3.198 4.16 -0.862 0.10049 0.6 0.4 1.0
|
||||
|
|
@ -0,0 +1,436 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Contributing author: Zbigniew Koziol
|
||||
(National Center for Nuclear Research, Poland)
|
||||
e-mail: softquake at gmail dot com
|
||||
Writing this was based on C code of Kolmogorov-Crespi potential
|
||||
of Jaap Kroes and others.
|
||||
|
||||
This is potential described in
|
||||
[Lebedeva et al., Physica E, 44(6), 949-954, 2012.]
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <math.h>
|
||||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
#include "pair_lebedeva.h"
|
||||
#include "atom.h"
|
||||
#include "comm.h"
|
||||
#include "force.h"
|
||||
#include "neigh_list.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
#define MAXLINE 1024
|
||||
#define DELTA 4
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairLebedeva::PairLebedeva(LAMMPS *lmp) : Pair(lmp)
|
||||
{
|
||||
single_enable = 0;
|
||||
|
||||
// initialize element to parameter maps
|
||||
nelements = 0;
|
||||
elements = NULL;
|
||||
nparams = maxparam = 0;
|
||||
params = NULL;
|
||||
elem2param = NULL;
|
||||
map = NULL;
|
||||
|
||||
// always compute energy offset
|
||||
offset_flag = 1;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairLebedeva::~PairLebedeva()
|
||||
{
|
||||
if (allocated) {
|
||||
memory->destroy(setflag);
|
||||
memory->destroy(cutsq);
|
||||
memory->destroy(cut);
|
||||
memory->destroy(offset);
|
||||
}
|
||||
|
||||
if (elements)
|
||||
for (int i = 0; i < nelements; i++) delete [] elements[i];
|
||||
delete [] elements;
|
||||
memory->destroy(params);
|
||||
memory->destroy(elem2param);
|
||||
if (allocated) delete [] map;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairLebedeva::compute(int eflag, int vflag)
|
||||
{
|
||||
int i,j,ii,jj,inum,jnum,itype,jtype;
|
||||
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,der;
|
||||
double rsq,r,rhosq,rho,exp1,exp2,exp3,r6,r8;
|
||||
double frho,sumD,Ulm,fxy,fz,rdsq;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
|
||||
evdwl = 0.0;
|
||||
if (eflag || vflag) ev_setup(eflag,vflag);
|
||||
else evflag = vflag_fdotr = 0;
|
||||
|
||||
double **x = atom->x;
|
||||
double **f = atom->f;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
int newton_pair = force->newton_pair;
|
||||
|
||||
inum = list->inum;
|
||||
ilist = list->ilist;
|
||||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// loop over neighbors of my atoms
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
xtmp = x[i][0];
|
||||
ytmp = x[i][1];
|
||||
ztmp = x[i][2];
|
||||
itype = type[i];
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
j &= NEIGHMASK;
|
||||
jtype = type[j];
|
||||
|
||||
delx = xtmp - x[j][0];
|
||||
dely = ytmp - x[j][1];
|
||||
delz = ztmp - x[j][2];
|
||||
// rho^2 = r^2 - z^2
|
||||
rhosq = delx*delx + dely*dely;
|
||||
rho = sqrt(rhosq);
|
||||
rsq = rhosq + delz*delz;
|
||||
|
||||
if (rsq < cutsq[itype][jtype]) {
|
||||
|
||||
int iparam_ij = elem2param[map[itype]][map[jtype]];
|
||||
Param& p = params[iparam_ij];
|
||||
|
||||
r = sqrt(rsq);
|
||||
r6 = rsq*rsq*rsq;
|
||||
r8 = r6*rsq;
|
||||
|
||||
// store exponents
|
||||
exp1 = exp(-p.alpha*(r-p.z0));
|
||||
exp2 = exp(-p.lambda1*rhosq);
|
||||
exp3 = exp(-p.lambda2*(delz*delz-p.z02));
|
||||
sumD = 1+p.D1*rhosq+p.D2*rhosq*rhosq;
|
||||
Ulm = -p.A*p.z06/r6+ p.B*exp1+p.C*sumD*exp2*exp3;
|
||||
|
||||
// derivatives
|
||||
fpair = -6.0*p.A*p.z06/r8+p.B*p.alpha*exp1/r; // used for x,y,z
|
||||
der = p.D1+2*p.D2*rhosq-p.lambda1*sumD; // used for x,y
|
||||
fxy = fpair - 2*p.C*exp2*exp3*der;
|
||||
fz = fpair + 2*p.C*p.lambda2*sumD*exp2*exp3;
|
||||
|
||||
f[i][0] += delx*fxy;
|
||||
f[i][1] += dely*fxy;
|
||||
f[i][2] += delz*fz;
|
||||
if (newton_pair || j < nlocal) {
|
||||
f[j][0] -= delx*fxy;
|
||||
f[j][1] -= dely*fxy;
|
||||
f[j][2] -= delz*fz;
|
||||
}
|
||||
|
||||
if (eflag) {
|
||||
evdwl = Ulm - offset[itype][jtype];
|
||||
}
|
||||
|
||||
if (evflag){
|
||||
ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0,
|
||||
-fxy,-fxy,-fz,delx,dely,delz);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if (vflag_fdotr) virial_fdotr_compute();
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
allocate all arrays
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLebedeva::allocate()
|
||||
{
|
||||
allocated = 1;
|
||||
int n = atom->ntypes;
|
||||
|
||||
memory->create(setflag,n+1,n+1,"pair:setflag");
|
||||
for (int i = 1; i <= n; i++)
|
||||
for (int j = i; j <= n; j++)
|
||||
setflag[i][j] = 0;
|
||||
|
||||
memory->create(cutsq,n+1,n+1,"pair:cutsq");
|
||||
memory->create(cut,n+1,n+1,"pair:cut");
|
||||
memory->create(offset,n+1,n+1,"pair:offset");
|
||||
map = new int[atom->ntypes+1];
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLebedeva::settings(int narg, char **arg)
|
||||
{
|
||||
if (narg != 1) error->all(FLERR,"Illegal pair_style command");
|
||||
if (strcmp(force->pair_style,"hybrid/overlay")!=0)
|
||||
error->all(FLERR,"ERROR: requires hybrid/overlay pair_style");
|
||||
|
||||
cut_global = force->numeric(FLERR,arg[0]);
|
||||
|
||||
// reset cutoffs that have been explicitly set
|
||||
|
||||
if (allocated) {
|
||||
int i,j;
|
||||
for (i = 1; i <= atom->ntypes; i++)
|
||||
for (j = i; j <= atom->ntypes; j++)
|
||||
if (setflag[i][j]) cut[i][j] = cut_global;
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
set coeffs for one or more type pairs
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLebedeva::coeff(int narg, char **arg)
|
||||
{
|
||||
int i,j,n;
|
||||
|
||||
if (narg != 3 + atom->ntypes)
|
||||
error->all(FLERR,"Incorrect args for pair coefficients");
|
||||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
// read args that map atom types to elements in potential file
|
||||
// map[i] = which element the Ith atom type is, -1 if NULL
|
||||
// nelements = # of unique elements
|
||||
// elements = list of element names
|
||||
|
||||
if (elements) {
|
||||
for (i = 0; i < nelements; i++) delete [] elements[i];
|
||||
delete [] elements;
|
||||
}
|
||||
elements = new char*[atom->ntypes];
|
||||
for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
|
||||
|
||||
nelements = 0;
|
||||
for (i = 3; i < narg; i++) {
|
||||
if (strcmp(arg[i],"NULL") == 0) {
|
||||
map[i-2] = -1;
|
||||
continue;
|
||||
}
|
||||
for (j = 0; j < nelements; j++)
|
||||
if (strcmp(arg[i],elements[j]) == 0) break;
|
||||
map[i-2] = j;
|
||||
if (j == nelements) {
|
||||
n = strlen(arg[i]) + 1;
|
||||
elements[j] = new char[n];
|
||||
strcpy(elements[j],arg[i]);
|
||||
nelements++;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
read_file(arg[2]);
|
||||
|
||||
double cut_one = cut_global;
|
||||
|
||||
int count = 0;
|
||||
for (int i = ilo; i <= ihi; i++) {
|
||||
for (int j = MAX(jlo,i); j <= jhi; j++) {
|
||||
cut[i][j] = cut_one;
|
||||
setflag[i][j] = 1;
|
||||
count++;
|
||||
}
|
||||
}
|
||||
|
||||
if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
|
||||
}
|
||||
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
init for one type pair i,j and corresponding j,i
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double PairLebedeva::init_one(int i, int j)
|
||||
{
|
||||
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
|
||||
|
||||
if (offset_flag && (cut[i][j] > 0.0)) {
|
||||
int iparam_ij = elem2param[map[i]][map[j]];
|
||||
Param& p = params[iparam_ij];
|
||||
offset[i][j] = -p.A*pow(p.z0/cut[i][j],6);
|
||||
} else offset[i][j] = 0.0;
|
||||
offset[j][i] = offset[i][j];
|
||||
|
||||
return cut[i][j];
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
read Lebedeva potential file
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairLebedeva::read_file(char *filename)
|
||||
{
|
||||
int params_per_line = 12;
|
||||
char **words = new char*[params_per_line+1];
|
||||
memory->sfree(params);
|
||||
params = NULL;
|
||||
nparams = maxparam = 0;
|
||||
|
||||
// open file on proc 0
|
||||
|
||||
FILE *fp;
|
||||
if (comm->me == 0) {
|
||||
fp = force->open_potential(filename);
|
||||
if (fp == NULL) {
|
||||
char str[128];
|
||||
sprintf(str,"Cannot open Lebedeva potential file %s",filename);
|
||||
error->one(FLERR,str);
|
||||
}
|
||||
}
|
||||
|
||||
// read each line out of file, skipping blank lines or leading '#'
|
||||
// store line of params if all 3 element tags are in element list
|
||||
|
||||
int i,j,n,m,nwords,ielement,jelement;
|
||||
char line[MAXLINE],*ptr;
|
||||
int eof = 0;
|
||||
|
||||
while (1) {
|
||||
if (comm->me == 0) {
|
||||
ptr = fgets(line,MAXLINE,fp);
|
||||
if (ptr == NULL) {
|
||||
eof = 1;
|
||||
fclose(fp);
|
||||
} else n = strlen(line) + 1;
|
||||
}
|
||||
MPI_Bcast(&eof,1,MPI_INT,0,world);
|
||||
if (eof) break;
|
||||
MPI_Bcast(&n,1,MPI_INT,0,world);
|
||||
MPI_Bcast(line,n,MPI_CHAR,0,world);
|
||||
|
||||
// strip comment, skip line if blank
|
||||
|
||||
if ((ptr = strchr(line,'#'))) *ptr = '\0';
|
||||
nwords = atom->count_words(line);
|
||||
if (nwords == 0) continue;
|
||||
|
||||
// concatenate additional lines until have params_per_line words
|
||||
|
||||
while (nwords < params_per_line) {
|
||||
n = strlen(line);
|
||||
if (comm->me == 0) {
|
||||
ptr = fgets(&line[n],MAXLINE-n,fp);
|
||||
if (ptr == NULL) {
|
||||
eof = 1;
|
||||
fclose(fp);
|
||||
} else n = strlen(line) + 1;
|
||||
}
|
||||
MPI_Bcast(&eof,1,MPI_INT,0,world);
|
||||
if (eof) break;
|
||||
MPI_Bcast(&n,1,MPI_INT,0,world);
|
||||
MPI_Bcast(line,n,MPI_CHAR,0,world);
|
||||
if ((ptr = strchr(line,'#'))) *ptr = '\0';
|
||||
nwords = atom->count_words(line);
|
||||
}
|
||||
|
||||
if (nwords != params_per_line)
|
||||
error->all(FLERR,"Insufficient format in Lebedeva potential file");
|
||||
|
||||
// words = ptrs to all words in line
|
||||
|
||||
nwords = 0;
|
||||
words[nwords++] = strtok(line," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
|
||||
|
||||
// ielement,jelement = 1st args
|
||||
// if these 2 args are in element list, then parse this line
|
||||
// else skip to next line (continue)
|
||||
|
||||
for (ielement = 0; ielement < nelements; ielement++)
|
||||
if (strcmp(words[0],elements[ielement]) == 0) break;
|
||||
if (ielement == nelements) continue;
|
||||
for (jelement = 0; jelement < nelements; jelement++)
|
||||
if (strcmp(words[1],elements[jelement]) == 0) break;
|
||||
if (jelement == nelements) continue;
|
||||
|
||||
// load up parameter settings and error check their values
|
||||
|
||||
if (nparams == maxparam) {
|
||||
maxparam += DELTA;
|
||||
params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
|
||||
"pair:params");
|
||||
}
|
||||
params[nparams].ielement = ielement;
|
||||
params[nparams].jelement = jelement;
|
||||
params[nparams].A = atof(words[2]);
|
||||
params[nparams].B = atof(words[3]);
|
||||
params[nparams].C = atof(words[4]);
|
||||
params[nparams].z0 = atof(words[5]);
|
||||
params[nparams].alpha = atof(words[6]);
|
||||
params[nparams].D1 = atof(words[7]);
|
||||
params[nparams].D2 = atof(words[8]);
|
||||
params[nparams].lambda1 = atof(words[9]);
|
||||
params[nparams].lambda2 = atof(words[10]);
|
||||
// S provides a convenient scaling of all energies
|
||||
params[nparams].S = atof(words[11]);
|
||||
|
||||
// energies in meV further scaled by S
|
||||
double meV = 1.0e-3*params[nparams].S;
|
||||
params[nparams].A *= meV;
|
||||
params[nparams].B *= meV;
|
||||
params[nparams].C *= meV;
|
||||
|
||||
// precompute some quantities. That speeds up later process
|
||||
params[nparams].z02 = pow(params[nparams].z0,2);
|
||||
params[nparams].z06 = pow(params[nparams].z0,6);
|
||||
|
||||
nparams++;
|
||||
if(nparams >= pow(atom->ntypes,3)) break;
|
||||
}
|
||||
memory->destroy(elem2param);
|
||||
memory->create(elem2param,nelements,nelements,"pair:elem2param");
|
||||
for (i = 0; i < nelements; i++) {
|
||||
for (j = 0; j < nelements; j++) {
|
||||
n = -1;
|
||||
for (m = 0; m < nparams; m++) {
|
||||
if (i == params[m].ielement && j == params[m].jelement) {
|
||||
if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
|
||||
n = m;
|
||||
}
|
||||
}
|
||||
if (n < 0) error->all(FLERR,"Potential file is missing an entry");
|
||||
elem2param[i][j] = n;
|
||||
}
|
||||
}
|
||||
delete [] words;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
|
@ -0,0 +1,83 @@
|
|||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
|
||||
PairStyle(lebedeva,PairLebedeva)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_Lebedeva_H
|
||||
#define LMP_PAIR_Lebedeva_H
|
||||
|
||||
#include "pair.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairLebedeva : public Pair {
|
||||
public:
|
||||
PairLebedeva(class LAMMPS *);
|
||||
virtual ~PairLebedeva();
|
||||
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
|
||||
protected:
|
||||
int me;
|
||||
|
||||
struct Param {
|
||||
double z0,A,B,C,alpha,D1,D2,lambda1,lambda2,S;
|
||||
double z02,z06;
|
||||
int ielement,jelement;
|
||||
};
|
||||
Param *params; // parameter set for I-J interactions
|
||||
char **elements; // names of unique elements
|
||||
int **elem2param; // mapping from element pairs to parameters
|
||||
int *map; // mapping from atom types to elements
|
||||
int nelements; // # of unique elements
|
||||
int nparams; // # of stored parameter sets
|
||||
int maxparam; // max # of parameter sets
|
||||
|
||||
double cut_global;
|
||||
double **cut;
|
||||
double **offset;
|
||||
void read_file( char * );
|
||||
void allocate();
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
|
||||
/* ERROR/WARNING messages:
|
||||
|
||||
E: Illegal ... command
|
||||
|
||||
Self-explanatory. Check the input script syntax and compare to the
|
||||
documentation for the command. You can use -echo screen as a
|
||||
command-line option when running LAMMPS to see the offending line.
|
||||
|
||||
E: Incorrect args for pair coefficients
|
||||
|
||||
Self-explanatory. Check the input script or data file.
|
||||
|
||||
E: All pair coeffs are not set
|
||||
|
||||
All pair coefficients must be set in the data file or by the
|
||||
pair_coeff command before running a simulation.
|
||||
|
||||
*/
|
||||
|
||||
Loading…
Reference in New Issue