Examples added, bug fixed
This commit is contained in:
Kateryna Goloviznina
132
doc/src/pair_coul_tt.rst
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132
doc/src/pair_coul_tt.rst
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@ -0,0 +1,132 @@
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.. index:: pair_style coul/tt
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pair_style coul/tt command
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==========================
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Syntax
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""""""
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.. code-block:: LAMMPS
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pair_style style args
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* style = *coul/tt*
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* args = list of arguments for a particular style
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.. parsed-literal::
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*coul/tt* args = n cutoff
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n = degree of polynomial
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cutoff = global cutoff (distance units)
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Examples
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""""""""
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.. code-block:: LAMMPS
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pair_style hybrid/overlay ... coul/tt 4 12.0
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pair_coeff 1 2 coul/tt 4.5 1.0
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pair_coeff 1 2 coul/tt 4.0 1.0 4 12.0
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pair_coeff 1 3* coul/tt 4.5 1.0 4
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Description
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"""""""""""
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The *coul/tt* pair styles are meant to be used with force fields that
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include explicit polarization through Drude dipoles.
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The *coul/tt* pair style should be used as a sub-style within in the
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:doc:`pair_style hybrid/overlay <pair_hybrid>` command, in conjunction with a
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main pair style including Coulomb interactions and *thole* pair style,
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or with *lj/cut/thole/long* pair style that is equivalent to the combination
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of two preceding.
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The *coul/tt* pair styles compute the charge-dipole Coulomb interaction damped
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at short distances by a function
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.. math::
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TT_{ij}(r) = 1 - c_{ij} \cdot e^{-b_{ij} r} \sum_{k=0}^n \frac{(b_{ij} r)^k}{k!}
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This function results from an adaptation to Coulomb interaction :ref:`(Salanne)
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<Salanne1>` the damping function originally proposed
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by :ref:`(Tang Toennies) <TangToennies1>` for van der Waals interactions.
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The polynomial takes the degree of 4 for damping Coulomb interaction.
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The parameters :math:`b_{ij}` and :math:`c_{ij}` could be determined from
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first-principle calculations for small, mainly mono-atomic, ions :ref:`(Salanne)
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<Salanne1>` or chosen as empirical for large molecules.
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The damping function is typically applied to the interactions between a Drude
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charge (:math:`q_{D,i}` on a Drude particle or :math:`-q_{D,i}` on the respective
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Drude core particle bonded to a Drude particle) and a charge of a non-polarizable
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atom, :math:`q_{j}`. The Tang-Toennies function could be used to damp electrostatic
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interaction between two Drude cores acting on the partial charge of the one core
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:math:`q_{i}-q_{D,i}` and a Drude charge of the another one :math:`-q_{D,j}`, and
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the opposite case, respectively. The :math:`b_{ij}` and :math:`c_{ij}` are equal
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to :math:`b_{ji}` and :math:`c_{ji}` in case of core - core interaction.
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Therefore, the screening is not applied to the full charge of the Drude core
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:math:`q_i`, but only to the :math:`-q_{D,i}` part of it when it acts as a
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dipole or :math:`q_{i}-q_{D,i}` when it acts as a charge.
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For pair_style *coul/tt*\ , the following coefficients must be defined for
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each pair of atoms types via the :doc:`pair_coeff <pair_coeff>` command
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as in the example above.
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* :math:`b_{ij}`
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* :math:`c_{ij}`
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* degree of polynomial (positive integer)
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* cutoff (distance units)
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The last two coefficients are optional. If not specified the global
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degree of polynomial or global cutoff specified in the pair_style
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command are used. In order to specify a cutoff (forth argument) a damp
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parameter (third argument) must also be specified.
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----------
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Mixing, shift, table, tail correction, restart, rRESPA info
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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The *coul/tt* pair style does not support mixing. Thus, coefficients
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for all I,J pairs must be specified explicitly.
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Restrictions
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""""""""""""
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These pair styles are part of the USER-DRUDE package. They are only
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enabled if LAMMPS was built with that package. See the :doc:`Build package
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<Build_package>` doc page for more info.
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This pair_style should currently not be used with the :doc:`charmm dihedral
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style <dihedral_charmm>` if the latter has non-zero 1-4 weighting
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factors. This is because the *coul/tt* pair style does not know which
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pairs are 1-4 partners of which dihedrals.
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Related commands
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""""""""""""""""
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:doc:`fix drude <fix_drude>`, :doc:`fix langevin/drude <fix_langevin_drude>`,
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:doc:`fix drude/transform <fix_drude_transform>`,
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:doc:`compute temp/drude <compute_temp_drude>`,
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:doc:`pair_style thole <pair_thole>`
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Default
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"""""""
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none
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----------
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.. _Thole1:
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**(Thole)** Chem Phys, 59, 341 (1981).
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.. _Salanne1:
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**(Salanne)** Salanne, Rotenberg, Jahn, Vuilleumier, Simon, Christian and Madden, Theor Chem Acc, 131, 1143 (2012).
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.. _TangToennies1:
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**(Tang and Toennies)** J Chem Phys, 80, 3726 (1984).
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@ -1099,6 +1099,7 @@ Gmask
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gneb
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GNEB
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Goldfarb
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Gomes
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Gonzalez-Melchor
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googlemail
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Gordan
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@ -1382,6 +1383,7 @@ Izz
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Jacobsen
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Jadhav
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jagreat
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Jahn
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Jalalvand
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james
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Janssen
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@ -2677,6 +2679,7 @@ Rosenberger
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Rossky
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rosybrown
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rotationally
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Rotenberg
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Rovigatti
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royalblue
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rozero
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@ -2711,6 +2714,7 @@ safezone
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Safran
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Sagui
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Saidi
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Salanne
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Salles
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sandia
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Sandia
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@ -3072,6 +3076,7 @@ Tobias
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tokenizer
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tokyo
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tol
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Toennies
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toolchain
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topologies
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Toporov
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@ -3296,6 +3301,7 @@ vtp
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vtr
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vtu
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Vu
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Vuilleumier
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vv
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vx
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Vx
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@ -14,3 +14,6 @@ use of the `extra/special/per/atom` keyword
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* `swm4-ndp` -- 4-site rigid water model in NpT ensemble (no Thole
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damping)
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* `ethylene_glycol` -- simulation in NpT ensemble with Thole
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and Tang-Toennies damping and with Nosé-Hoover thermostat
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11259
examples/USER/drude/ethylene_glycol/data.eg.lmp
Normal file
11259
examples/USER/drude/ethylene_glycol/data.eg.lmp
Normal file
File diff suppressed because it is too large
Load Diff
81
examples/USER/drude/ethylene_glycol/in.eg.lmp
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81
examples/USER/drude/ethylene_glycol/in.eg.lmp
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@ -0,0 +1,81 @@
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# created by fftool
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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dihedral_style opls
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special_bonds lj/coul 0.0 0.0 0.5
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pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0 coul/tt 4 8.0
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pair_modify tail yes
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kspace_style pppm 1.0e-5
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read_data data.eg.lmp
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pair_coeff 1 1 lj/cut/coul/long 0.057289 3.500000 # CTO CTO ~
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pair_coeff 1 2 lj/cut/coul/long 0.091945 3.304542 # CTO OHG ~
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pair_coeff 1 3 lj/cut/coul/long 0.038625 2.958040 # CTO H1O ~
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pair_coeff 1 4 lj/cut/coul/long 0.000000 0.000000 # CTO HOG ~
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pair_coeff 2 2 lj/cut/coul/long 0.147565 3.120000 # OHG OHG ~
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pair_coeff 2 3 lj/cut/coul/long 0.061990 2.792848 # OHG H1O ~
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pair_coeff 2 4 lj/cut/coul/long 0.000000 0.000000 # OHG HOG ~
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pair_coeff 3 3 lj/cut/coul/long 0.026041 2.500000 # H1O H1O ~
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pair_coeff 3 4 lj/cut/coul/long 0.000000 0.000000 # H1O HOG ~
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pair_coeff 4 4 lj/cut/coul/long 0.000000 0.000000 # HOG HOG ~
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pair_coeff * 5* lj/cut/coul/long 0.000000 0.000000
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pair_coeff 1 1 thole 1.662
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pair_coeff 1 2 thole 1.561
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pair_coeff 1 5 thole 1.662
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pair_coeff 1 6 thole 1.561
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pair_coeff 2 2 thole 1.467
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pair_coeff 2 5 thole 1.561
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pair_coeff 2 6 thole 1.467
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pair_coeff 5 5 thole 1.662
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pair_coeff 5 6 thole 1.561
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pair_coeff 6 6 thole 1.467
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pair_coeff 2 4 coul/tt 4.5 1.0
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pair_coeff 4 6 coul/tt 4.5 1.0
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pair_coeff 1 4 coul/tt 4.5 1.0
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pair_coeff 4 5 coul/tt 4.5 1.0
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group ATOMS type 1 2 3 4
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group CORES type 1 2
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group DRUDES type 5 6
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fix DRUDE all drude C C N N D D
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fix SHAKE ATOMS shake 0.0001 20 0 b 3 4
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neighbor 2.0 bin
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timestep 1.0
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variable TK equal 298.0
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variable TDK equal 1.0
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variable PBAR equal 1.0
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comm_modify vel yes
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velocity ATOMS create ${TK} 12345
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compute TATOM ATOMS temp
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compute TDRUDE all temp/drude
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fix DTDIR all drude/transform/direct
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fix TSTAT ATOMS npt temp ${TK} ${TK} 200 iso ${PBAR} ${PBAR} 1000
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fix_modify TSTAT temp TATOM press thermo_press
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fix TSTDR DRUDES nvt temp ${TDK} ${TDK} 50
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fix DTINV all drude/transform/inverse
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fix ICECUBE all momentum 1000 linear 1 1 1
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thermo_style custom step time cpu etotal ke pe ebond eangle evdwl ecoul elong &
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press vol density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
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thermo 10
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run 2000
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write_data data-eq.eg.lmp
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422
examples/USER/drude/ethylene_glycol/log.21Sep20.eg.lammps
Normal file
422
examples/USER/drude/ethylene_glycol/log.21Sep20.eg.lammps
Normal file
@ -0,0 +1,422 @@
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LAMMPS (24 Aug 2020)
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# created by fftool
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units real
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boundary p p p
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atom_style full
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bond_style harmonic
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angle_style harmonic
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dihedral_style opls
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special_bonds lj/coul 0.0 0.0 0.5
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pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0 coul/tt 4 8.0
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pair_modify tail yes
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kspace_style pppm 1.0e-5
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read_data data.eg.lmp
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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.000000 35.000000 35.000000)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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2800 atoms
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scanning bonds ...
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2 = max bonds/atom
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scanning angles ...
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6 = max angles/atom
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scanning dihedrals ...
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9 = max dihedrals/atom
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reading bonds ...
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2600 bonds
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reading angles ...
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2800 angles
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reading dihedrals ...
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3000 dihedrals
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0.0 0.0 0.5
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special bond factors coul: 0.0 0.0 0.5
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5 = max # of 1-2 neighbors
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6 = max # of 1-3 neighbors
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10 = max # of 1-4 neighbors
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13 = max # of special neighbors
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special bonds CPU = 0.001 seconds
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read_data CPU = 0.014 seconds
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pair_coeff 1 1 lj/cut/coul/long 0.057289 3.500000 # CTO CTO ~
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pair_coeff 1 2 lj/cut/coul/long 0.091945 3.304542 # CTO OHG ~
|
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pair_coeff 1 3 lj/cut/coul/long 0.038625 2.958040 # CTO H1O ~
|
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pair_coeff 1 4 lj/cut/coul/long 0.000000 0.000000 # CTO HOG ~
|
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pair_coeff 2 2 lj/cut/coul/long 0.147565 3.120000 # OHG OHG ~
|
||||
pair_coeff 2 3 lj/cut/coul/long 0.061990 2.792848 # OHG H1O ~
|
||||
pair_coeff 2 4 lj/cut/coul/long 0.000000 0.000000 # OHG HOG ~
|
||||
pair_coeff 3 3 lj/cut/coul/long 0.026041 2.500000 # H1O H1O ~
|
||||
pair_coeff 3 4 lj/cut/coul/long 0.000000 0.000000 # H1O HOG ~
|
||||
pair_coeff 4 4 lj/cut/coul/long 0.000000 0.000000 # HOG HOG ~
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pair_coeff * 5* lj/cut/coul/long 0.000000 0.000000
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pair_coeff 1 1 thole 1.662
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pair_coeff 1 2 thole 1.561
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||||
pair_coeff 1 5 thole 1.662
|
||||
pair_coeff 1 6 thole 1.561
|
||||
pair_coeff 2 2 thole 1.467
|
||||
pair_coeff 2 5 thole 1.561
|
||||
pair_coeff 2 6 thole 1.467
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||||
pair_coeff 5 5 thole 1.662
|
||||
pair_coeff 5 6 thole 1.561
|
||||
pair_coeff 6 6 thole 1.467
|
||||
pair_coeff 2 4 coul/tt 4.5 1.0
|
||||
pair_coeff 4 6 coul/tt 4.5 1.0
|
||||
pair_coeff 1 4 coul/tt 4.5 1.0
|
||||
pair_coeff 4 5 coul/tt 4.5 1.0
|
||||
|
||||
group ATOMS type 1 2 3 4
|
||||
2000 atoms in group ATOMS
|
||||
group CORES type 1 2
|
||||
800 atoms in group CORES
|
||||
group DRUDES type 5 6
|
||||
800 atoms in group DRUDES
|
||||
|
||||
fix DRUDE all drude C C N N D D
|
||||
|
||||
fix SHAKE ATOMS shake 0.0001 20 0 b 3 4
|
||||
400 = # of size 2 clusters
|
||||
400 = # of size 3 clusters
|
||||
0 = # of size 4 clusters
|
||||
0 = # of frozen angles
|
||||
find clusters CPU = 0.000 seconds
|
||||
|
||||
neighbor 2.0 bin
|
||||
|
||||
timestep 1.0
|
||||
|
||||
variable TK equal 298.0
|
||||
variable TDK equal 1.0
|
||||
variable PBAR equal 1.0
|
||||
|
||||
comm_modify vel yes
|
||||
velocity ATOMS create ${TK} 12345
|
||||
velocity ATOMS create 298 12345
|
||||
|
||||
compute TATOM ATOMS temp
|
||||
compute TDRUDE all temp/drude
|
||||
|
||||
fix DTDIR all drude/transform/direct
|
||||
fix TSTAT ATOMS npt temp ${TK} ${TK} 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 ${TK} 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso ${PBAR} ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso 1 ${PBAR} 1000
|
||||
fix TSTAT ATOMS npt temp 298 298 200 iso 1 1 1000
|
||||
fix_modify TSTAT temp TATOM press thermo_press
|
||||
WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1428)
|
||||
fix TSTDR DRUDES nvt temp ${TDK} ${TDK} 50
|
||||
fix TSTDR DRUDES nvt temp 1 ${TDK} 50
|
||||
fix TSTDR DRUDES nvt temp 1 1 50
|
||||
fix DTINV all drude/transform/inverse
|
||||
|
||||
fix ICECUBE all momentum 1000 linear 1 1 1
|
||||
|
||||
thermo_style custom step time cpu etotal ke pe ebond eangle evdwl ecoul elong press vol density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
|
||||
thermo 10
|
||||
|
||||
run 2000
|
||||
PPPM initialization ...
|
||||
using 12-bit tables for long-range coulomb (../kspace.cpp:328)
|
||||
G vector (1/distance) = 0.41206781
|
||||
grid = 54 54 54
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0040479865
|
||||
estimated relative force accuracy = 1.2190391e-05
|
||||
using double precision KISS FFT
|
||||
3d grid and FFT values/proc = 81648 40824
|
||||
Rebuild special list taking Drude particles into account
|
||||
Old max number of 1-2 to 1-4 neighbors: 13
|
||||
New max number of 1-2 to 1-4 neighbors: 13 (+0)
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10
|
||||
ghost atom cutoff = 10
|
||||
binsize = 5, bins = 7 7 7
|
||||
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||
(1) pair lj/cut/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
(2) pair thole, perpetual, skip from (1)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) pair coul/tt, perpetual, skip from (1)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
Per MPI rank memory allocation (min/avg/max) = 21.28 | 21.36 | 21.43 Mbytes
|
||||
Step Time CPU TotEng KinEng PotEng E_bond E_angle E_vdwl E_coul E_long Press Volume Density c_TATOM c_TDRUDE[1] c_TDRUDE[2]
|
||||
0 0 0 2707.9246 1420.362 1287.5627 1474.8647 30.734202 -461.31379 540022.21 -539778.93 -9408.4231 42875 0.48077588 298 294.34401 6.9394757
|
||||
10 10 0.201665 1866.1234 1294.3904 571.73299 570.18548 421.90708 -480.70585 539943.81 -539929.74 805.31575 42854.367 0.48100736 216.74278 221.57505 99.651373
|
||||
20 20 0.40385 1639.4254 1025.541 613.88441 440.75582 630.81291 -511.62082 539884.11 -539931.54 3547.7591 42831.812 0.48126066 189.9745 191.41076 47.238176
|
||||
30 30 0.610653 1509.2246 1199.5696 309.65504 372.66235 422.42807 -441.22393 539785.92 -539996.76 -2255.2096 42822.727 0.48136275 232.23532 234.10184 34.834744
|
||||
40 40 0.811939 1447.7122 1208.8207 238.89149 301.47584 466.79595 -415.52093 539713.64 -540015.07 -2983.4667 42805.664 0.48155464 240.97408 243.39825 20.121373
|
||||
50 50 1.006791 1418.4666 1249.502 168.96462 309.99547 480.01554 -495.04808 539716.53 -540017.02 3344.285 42776.949 0.48187789 252.07241 255.56807 12.841402
|
||||
60 60 1.206454 1401.9371 1239.9607 161.97643 467.90054 298.63561 -481.19864 539718.72 -540016.73 6314.7205 42763.12 0.48203372 251.90217 255.43544 9.1055215
|
||||
70 70 1.40222 1396.4533 1021.9568 374.49649 585.0559 367.14909 -436.69254 539677.13 -540007.02 -9573.8026 42770.007 0.4819561 207.52883 210.90348 6.7497287
|
||||
80 80 1.607893 1388.5231 1234.429 154.09415 291.38001 446.20262 -454.21016 539690.22 -540020.29 -2596.442 42743.245 0.48225786 251.84239 256.22625 5.2041747
|
||||
90 90 1.809296 1390.1274 1165.6307 224.49668 292.42639 610.78166 -509.169 539648.43 -540009.54 2755.6799 42701.879 0.48272503 239.29515 242.40904 3.9881039
|
||||
100 100 2.00484 1391.6311 1287.2692 104.36195 333.86638 427.43215 -456.38003 539638.17 -540023.61 -3962.1784 42668.283 0.48310512 265.74273 268.23371 3.3477446
|
||||
110 110 2.210337 1392.4962 1128.7784 263.71774 341.80093 547.86435 -397.70381 539615.87 -540033.75 -5131.6567 42619.2 0.48366149 231.88962 235.24089 2.8704377
|
||||
120 120 2.408385 1391.2911 1316.2526 75.038553 302.07876 445.61484 -439.78763 539603.43 -540019.07 376.35842 42547.904 0.48447195 270.46432 274.66659 2.6361343
|
||||
130 130 2.609918 1400.0627 1131.989 268.07372 519.48714 417.6662 -431.15046 539616.71 -540036.69 8538.062 42480.874 0.48523639 233.04019 236.40125 1.8960582
|
||||
140 140 2.806209 1404.1878 1334.9133 69.274512 389.421 393.34067 -367.2924 539507.94 -540028.8 -4426.6651 42444.674 0.48565024 275.02782 279.10558 1.5835267
|
||||
150 150 3.00539 1404.7864 1334.1949 70.591471 285.69314 480.49153 -340.69071 539518.01 -540045.75 -2082.9184 42395.713 0.48621109 274.19439 278.9463 1.6008215
|
||||
160 160 3.204755 1412.6555 1291.707 120.94843 348.7604 575.18871 -418.38779 539483.99 -540034.49 5790.6824 42339.303 0.48685889 266.64535 270.16691 1.3423664
|
||||
170 170 3.408187 1417.1467 1394.9631 22.183576 347.96723 497.00846 -398.67453 539439.29 -540027.81 -2071.8934 42303.603 0.48726974 288.38891 291.92774 1.1210284
|
||||
180 180 3.609337 1420.2155 1260.1515 160.06402 383.6767 547.79961 -344.95473 539442.15 -540043.12 -5707.9251 42261.493 0.48775527 259.80398 263.64509 1.1531929
|
||||
190 190 3.805143 1419.3667 1375.1626 44.20412 383.71873 500.13275 -378.41788 539388.43 -540024.18 -3451.5079 42194.665 0.48852777 283.36482 287.66025 1.3527012
|
||||
200 200 4.00597 1425.8199 1378.4982 47.321658 460.35819 459.3409 -415.44783 539411.67 -540044.6 6205.8009 42117.045 0.48942811 284.32248 288.46226 1.1474766
|
||||
210 210 4.244616 1432.8476 1458.7461 -25.898456 348.39192 519.78477 -364.59687 539324.82 -540036.04 -2670.2448 42061.074 0.4900794 300.62025 305.40698 0.90989006
|
||||
220 220 4.447524 1433.9234 1316.4385 117.48481 361.7325 586.07086 -288.11279 539309.49 -540044.33 -3665.7207 41997.584 0.49082028 270.93115 275.42918 1.1889587
|
||||
230 230 4.653393 1439.0053 1526.3478 -87.342481 396.7696 419.31409 -364.6791 539312.78 -540045.43 7360.3024 41924.153 0.49167997 315.32585 319.5731 0.92637024
|
||||
240 240 4.889968 1447.1229 1465.5412 -18.418302 387.84585 555.89043 -357.40374 539236.35 -540033.29 1804.1542 41878.572 0.49221511 302.34061 306.96246 0.64844737
|
||||
250 250 5.101767 1451.5311 1408.0791 43.45194 376.3631 598.22558 -302.55739 539235.03 -540053.8 -3523.5223 41843.302 0.49263001 290.29736 294.90586 0.66500213
|
||||
260 260 5.302457 1451.9121 1486.9381 -35.026077 439.39664 496.53832 -294.82206 539179.22 -540041.63 -3359.5387 41794.408 0.49320632 306.86146 311.37486 0.79643935
|
||||
270 270 5.534307 1455.7824 1489.843 -34.060558 384.68471 584.31906 -345.52522 539213.2 -540050.09 4219.7836 41735.543 0.49390195 307.5027 312.00087 0.76256302
|
||||
280 280 5.73088 1459.6907 1557.7147 -98.024008 363.40614 544.03098 -338.5609 539195.96 -540044.55 -1927.5595 41691.464 0.49442413 321.11857 326.30138 0.62349308
|
||||
290 290 5.932546 1458.5631 1502.6363 -44.073215 468.8459 480.27985 -273.9133 539154.14 -540045.25 -6405.1654 41640.349 0.49503105 309.96993 314.62142 0.88634485
|
||||
300 300 6.128592 1460.3316 1532.4499 -72.118356 394.63943 561.19456 -334.56113 539192.83 -540050.12 4984.7229 41569.486 0.49587494 316.03908 320.88619 0.85911177
|
||||
310 310 6.331105 1465.7207 1493.2205 -27.499762 413.70607 630.92768 -345.49768 539150.28 -540033.83 3577.7221 41517.391 0.49649714 307.69086 312.804 0.57266056
|
||||
320 320 6.52852 1465.4884 1660.5835 -195.09515 367.20331 477.59376 -303.61686 539152.63 -540037.91 -1201.1187 41482.202 0.49691832 342.85699 347.89088 0.58244251
|
||||
330 330 6.733947 1465.9531 1506.4899 -40.536832 425.91339 568.10087 -249.05183 539108.48 -540033.08 -1066.8345 41444.504 0.49737031 310.75802 315.56257 0.62004599
|
||||
340 340 6.934754 1465.9409 1557.6309 -91.689954 381.9757 625.89222 -296.40182 539081.74 -540030.48 4892.9614 41406.266 0.49782962 321.30624 326.29428 0.60252992
|
||||
350 350 7.133858 1465.3216 1564.1509 -98.829249 418.42971 585.969 -296.62488 539077.24 -540036.78 740.63262 41386.895 0.49806264 322.55732 327.69219 0.54088039
|
||||
360 360 7.338907 1462.6063 1545.8695 -83.263187 514.18444 506.65279 -255.48445 539024 -540031.84 -7180.551 41369.254 0.49827502 319.00076 323.79932 0.66034813
|
||||
370 370 7.542607 1458.1677 1587.9359 -129.76813 389.00186 580.31846 -293.01684 539062.35 -540044.02 1831.7432 41328.293 0.49876886 327.289 332.55424 0.79099417
|
||||
380 380 7.740463 1456.1241 1571.9683 -115.84419 389.73014 617.48805 -335.78903 539071.87 -540039.48 3128.4098 41293.129 0.49919361 324.14181 329.2188 0.76588497
|
||||
390 390 7.943726 1451.8992 1566.361 -114.46186 409.57976 595.32696 -323.84233 539065.42 -540042.85 -2047.2083 41270.539 0.49946685 323.40659 328.06158 0.72893025
|
||||
400 400 8.145595 1446.0615 1528.773 -82.711545 414.46841 582.41732 -279.89532 539064.81 -540045.35 -1758.08 41241.935 0.49981326 314.95174 320.11166 0.86625721
|
||||
410 410 8.344249 1440.2008 1651.8275 -211.62673 396.56535 533.57242 -312.80543 539046.01 -540042.07 4444.0109 41209.153 0.50021086 340.45089 345.88102 0.9303561
|
||||
420 420 8.558267 1435.656 1554.4611 -118.8051 454.51384 576.06992 -316.30443 539049.5 -540045.56 3709.2794 41194.366 0.50039042 320.18805 325.47827 0.90533299
|
||||
430 430 8.769287 1427.9462 1634.1272 -206.18106 461.69471 552.57081 -278.82069 538945.64 -540038.11 -5309.7454 41192.427 0.50041397 336.91747 342.13613 0.99752281
|
||||
440 440 8.972045 1419.5459 1581.5366 -161.99068 418.65549 618.71776 -258.37568 538949.12 -540039.03 -45.053757 41173.677 0.50064185 325.71857 331.04837 1.1191906
|
||||
450 450 9.169624 1411.6639 1569.3142 -157.65035 380.53742 668.13347 -290.80748 538968.35 -540032.62 3122.8222 41154.153 0.50087936 323.37981 328.45983 1.1708438
|
||||
460 460 9.374355 1402.5334 1627.6142 -225.08079 452.17261 578.69141 -298.30585 538927.95 -540030.11 -2417.8519 41145.38 0.50098616 335.41854 340.63875 1.2610557
|
||||
470 470 9.571992 1393.2236 1617.2885 -224.06489 436.18212 569.79211 -278.51933 538933.86 -540035.19 -3103.9609 41128.381 0.50119323 333.10318 338.43628 1.3359175
|
||||
480 480 9.780216 1384.5295 1583.0615 -198.53199 460.65721 603.39994 -285.15851 538894.86 -540025.61 2315.242 41100.555 0.50153254 325.89632 331.2083 1.4388068
|
||||
490 490 9.979856 1375.6696 1607.7362 -232.06655 478.07831 546.08808 -283.66976 538902.42 -540031.78 4472.4169 41082.807 0.50174921 331.37679 336.42468 1.3533669
|
||||
500 500 10.184838 1366.0159 1653.6341 -287.61812 433.24034 598.38535 -281.95695 538837.44 -540025.77 -2921.1083 41080.827 0.5017734 340.53355 346.03811 1.3737347
|
||||
510 510 10.396907 1356.1785 1625.4343 -269.25582 430.87164 614.37229 -274.02613 538850.25 -540029.1 -514.63413 41070.415 0.5019006 334.54685 340.1105 1.4034076
|
||||
520 520 10.597572 1345.9803 1672.4272 -326.44692 410.44251 589.22282 -300.56101 538873.38 -540022.33 3423.1019 41058.605 0.50204497 344.74979 349.98307 1.3647023
|
||||
530 530 10.800114 1335.9908 1610.2842 -274.29341 453.69553 630.07905 -307.15955 538849.94 -540018.03 -1600.2251 41058.305 0.50204863 331.45503 336.99781 1.2756028
|
||||
540 540 11.004271 1325.3284 1622.8383 -297.50983 467.0454 565.42045 -284.7694 538855.1 -540019.63 -3638.2655 41052.412 0.5021207 334.16222 339.63113 1.2734996
|
||||
550 550 11.207241 1314.4631 1651.4251 -336.96202 462.52498 578.48562 -284.70119 538808.88 -540016.15 -518.70335 41032.516 0.50236417 340.19545 345.65835 1.2069185
|
||||
560 560 11.409818 1304.2928 1656.256 -351.9632 418.3626 608.41877 -267.15227 538789.68 -540024.32 2812.3348 41011.228 0.50262493 341.36426 346.71795 1.1135433
|
||||
570 570 11.606485 1294.0759 1610.4771 -316.40114 441.78983 648.31376 -262.29938 538733.04 -540018.04 -1538.1626 40999.314 0.502771 332.02401 337.14404 1.0640192
|
||||
580 580 11.808931 1282.4524 1645.2031 -362.75069 440.30488 580.58811 -236.71445 538736.27 -540024.85 -1101.6572 40983 0.50297113 339.25673 344.424 1.0664332
|
||||
590 590 12.013963 1272.0788 1684.9242 -412.84541 426.57598 579.81154 -250.95724 538728.6 -540026.39 3972.5381 40964.393 0.50319959 347.39514 352.81162 0.9481937
|
||||
600 600 12.217631 1260.9837 1675.1424 -414.15866 426.29955 601.62481 -277.0776 538735.86 -540019.69 733.89874 40959.911 0.50325466 345.33847 350.77315 0.92315425
|
||||
610 610 12.421063 1249.4355 1680.3253 -430.88979 461.94541 568.50547 -279.19131 538733 -540020.22 -2637.3171 40958.816 0.50326812 346.5244 351.87492 0.8930443
|
||||
620 620 12.622456 1238.2436 1639.1356 -400.89196 462.34964 648.9058 -282.32391 538687.09 -540016.6 -1272.7738 40948.016 0.50340084 338.09955 343.24784 0.8743544
|
||||
630 630 12.827096 1226.2102 1700.4355 -474.22536 415.43324 626.07728 -284.77036 538701.1 -540024.64 1191.1215 40932.519 0.50359143 350.55404 356.13127 0.81354721
|
||||
640 640 13.029161 1213.6625 1722.4306 -508.76811 451.82932 596.2177 -304.21125 538680.81 -540025.34 -2040.5501 40920.026 0.50374519 355.14014 360.74736 0.80500911
|
||||
650 650 13.240494 1200.523 1711.9652 -511.44222 468.66709 555.52213 -284.35989 538686.74 -540030.85 -3242.3861 40899.595 0.50399682 352.96478 358.53307 0.8449128
|
||||
660 660 13.438967 1188.0333 1686.8332 -498.79991 447.18786 623.78213 -277.2393 538662.53 -540036.47 2062.8 40868.281 0.504383 347.66952 353.26364 0.84470068
|
||||
670 670 13.642934 1176.309 1677.3756 -501.06663 432.41729 630.68477 -246.82119 538633.15 -540025.32 2018.2625 40844.215 0.50468018 345.93001 351.30318 0.79958169
|
||||
680 680 13.847762 1164.0539 1637.268 -473.21403 456.37206 620.05888 -220.36961 538603.84 -540020.32 -976.09071 40828.172 0.50487849 337.63373 342.91086 0.76511377
|
||||
690 690 14.053487 1151.5332 1658.5734 -507.04017 455.22409 597.05127 -207.88025 538576.76 -540018.31 323.34897 40810.021 0.50510305 341.94091 347.36248 0.79627601
|
||||
700 700 14.253089 1139.9903 1700.0553 -560.06498 436.02394 577.80227 -205.50405 538580.01 -540024.21 2001.9128 40793.73 0.50530475 350.53199 356.08655 0.74354299
|
||||
710 710 14.458296 1128.2643 1664.8705 -536.60628 463.70506 651.50664 -230.61516 538538.77 -540025.31 -508.86732 40784.628 0.50541753 343.34437 348.6884 0.78515878
|
||||
720 720 14.663292 1115.9411 1630.2796 -514.33852 506.57764 607.09308 -229.84152 538559.57 -540017.07 -3127.5793 40773.329 0.50555759 336.08992 341.42284 0.81059211
|
||||
730 730 14.865795 1103.0656 1694.1592 -591.09356 450.11958 627.65288 -253.85448 538551.36 -540015.43 -146.32999 40751.104 0.50583332 349.11077 354.74126 0.96159634
|
||||
740 740 15.06561 1090.6612 1721.1435 -630.48227 437.46474 606.18905 -248.87815 538542.97 -540008.35 1077.7969 40727.746 0.50612342 354.64465 360.41017 0.93961199
|
||||
750 750 15.268618 1077.6001 1706.0173 -628.41716 477.13711 591.82616 -241.11378 538505.89 -540005.96 -974.1309 40707.979 0.50636918 351.76494 357.21309 0.99061611
|
||||
760 760 15.468203 1064.8462 1671.2712 -606.42497 459.57992 620.48754 -220.77486 538487.09 -540007.33 -71.64889 40685.72 0.50664622 344.49488 349.92005 1.0059768
|
||||
770 770 15.673284 1052.4557 1681.2022 -628.74649 428.96094 608.2218 -198.40559 538475.09 -540006.2 1856.6076 40663.884 0.50691828 346.27378 351.96343 1.0837482
|
||||
780 780 15.872032 1040.723 1625.9969 -585.27381 458.27519 626.0187 -235.63783 538502.81 -540008.7 1016.2221 40649.237 0.50710094 335.13457 340.40065 1.0590112
|
||||
790 790 16.075992 1028.4064 1633.2536 -604.84719 455.65305 626.15622 -248.78737 538508.38 -540008.88 -1369.2979 40638.582 0.50723389 336.64828 341.88384 1.1357406
|
||||
800 800 16.280536 1015.4954 1666.4595 -650.9641 445.94756 657.57103 -280.18245 538498.84 -540015.1 -1043.1656 40623.317 0.50742449 343.47686 348.83548 1.1573361
|
||||
810 810 16.478913 1002.1183 1685.5373 -683.41906 440.89112 604.14181 -291.89016 538535.57 -540014.83 -581.99461 40603.767 0.50766881 347.41495 352.80847 1.2116042
|
||||
820 820 16.687266 989.15171 1678.3078 -689.15612 455.2621 599.94003 -298.7579 538514.82 -540009.96 -2027.8844 40581.116 0.50795217 345.89589 351.2764 1.2440787
|
||||
830 830 16.891776 975.707 1649.255 -673.54801 458.71883 647.01152 -302.29605 538497.69 -540017.88 -1485.4901 40550.879 0.50833092 339.85438 345.15667 1.3002628
|
||||
840 840 17.091786 962.26855 1667.3243 -705.05577 462.77662 592.72694 -279.50507 538495.49 -540012.35 -54.163113 40514.914 0.50878217 343.40682 348.92391 1.3431364
|
||||
850 850 17.298514 949.49932 1631.9134 -682.4141 478.53288 614.19826 -243.38115 538444.52 -540010.3 310.08768 40478.805 0.50923603 336.30228 341.53075 1.2799218
|
||||
860 860 17.510715 935.99845 1684.7625 -748.76409 440.77296 594.40682 -219.10467 538407.93 -540013.87 248.0022 40444.498 0.50966798 347.06325 352.6711 1.161457
|
||||
870 870 17.726043 922.58003 1694.0713 -771.49127 466.19871 609.11461 -205.02926 538339.03 -540013.71 495.00215 40411.839 0.51007988 349.28528 354.6354 1.1364619
|
||||
880 880 17.938866 908.90546 1697.4569 -788.55149 458.33805 606.14761 -189.21242 538326.84 -540014.77 986.80955 40381.983 0.510457 350.0288 355.36417 1.0987025
|
||||
890 890 18.146777 895.51995 1647.1281 -751.60817 467.89799 618.42866 -204.03381 538331.65 -540002.93 -624.82453 40355.893 0.51078701 339.51567 344.85213 1.0174293
|
||||
900 900 18.358038 881.35561 1648.538 -767.18239 482.4553 618.07345 -231.01967 538322.5 -540005.24 -1427.503 40327.852 0.51114217 339.70171 345.13656 1.0398005
|
||||
910 910 18.578115 867.61758 1644.2566 -776.639 467.74273 603.67744 -236.07867 538351.52 -540008.11 -265.82677 40294.966 0.51155933 339.01554 344.25158 1.0143413
|
||||
920 920 18.78827 853.94584 1627.6141 -773.66826 472.82171 589.79371 -219.1737 538345.65 -540005.73 -101.571 40261.021 0.51199064 335.50924 340.78304 0.97241589
|
||||
930 930 18.999789 840.36432 1647.6033 -807.23894 448.42292 585.44013 -225.33398 538337.25 -540001.93 -579.43943 40227.022 0.51242336 339.78899 345.00145 0.91803022
|
||||
940 940 19.204846 827.65554 1587.3974 -759.74184 460.78076 625.88654 -234.39212 538341.74 -540000.41 -521.27788 40191.265 0.51287926 327.35362 332.38943 0.89479535
|
||||
950 950 19.417197 814.92728 1613.2286 -798.30131 444.69207 625.45006 -220.90437 538310.82 -539997.46 690.75705 40154.389 0.51335026 332.76498 337.82638 0.85318584
|
||||
960 960 19.622609 802.68594 1582.1571 -779.47118 464.65237 620.34911 -202.28265 538285.19 -539989.82 603.28491 40120.532 0.51378346 326.13938 331.32007 0.8360227
|
||||
970 970 19.83407 790.05035 1625.6546 -835.60423 458.40436 586.65017 -213.69114 538280.37 -539993.72 -505.81997 40089.412 0.5141823 335.20752 340.43527 0.84623905
|
||||
980 980 20.053373 777.63872 1616.1839 -838.5452 489.85695 596.65508 -249.36777 538276.37 -539994.03 -720.92633 40057.048 0.51459772 333.26967 338.47472 0.79582384
|
||||
990 990 20.264685 764.76448 1625.2264 -860.46187 455.6042 582.88497 -251.36667 538315.5 -539997.18 -736.01132 40022.287 0.51504468 335.09615 340.34019 0.85681602
|
||||
1000 1000 20.480256 752.15165 1602.1524 -850.00076 440.64651 612.21179 -259.66632 538327.16 -539995.9 -659.783 39985.098 0.51552371 330.23098 335.51944 0.82229368
|
||||
1010 1010 20.692034 739.36313 1612.4766 -873.11349 456.73339 595.48756 -265.92682 538317.42 -539994.4 -805.3156 39945.679 0.51603244 332.47155 337.67068 0.84926087
|
||||
1020 1020 20.904996 726.60873 1607.6476 -881.03885 453.27344 580.3865 -263.10342 538318.42 -539994.98 -867.47906 39903.697 0.51657534 331.38231 336.63862 0.88832411
|
||||
1030 1030 21.117612 714.38154 1568.6465 -854.26499 450.07706 620.13214 -247.05848 538288.31 -539992.98 -21.052816 39859.334 0.51715028 323.35423 328.44574 0.91902456
|
||||
1040 1040 21.324916 702.14692 1585.2297 -883.08274 452.30576 586.6151 -222.99088 538272.15 -539994.18 439.19554 39815.597 0.51771837 326.8922 331.92732 0.90998278
|
||||
1050 1050 21.537507 690.07486 1604.6904 -914.61558 454.89463 577.67062 -217.9776 538243.15 -539993.38 322.83286 39774.408 0.5182545 330.83397 336.02496 0.87557251
|
||||
1060 1060 21.744004 678.22883 1616.2423 -938.01344 451.38029 587.76489 -199.22296 538184.33 -539990.34 -445.39958 39735.128 0.51876682 333.30762 338.44871 0.87231416
|
||||
1070 1070 21.952336 666.68565 1572.2135 -905.52789 463.80966 606.04348 -188.43084 538159.53 -539987.03 -163.71062 39695.243 0.51928807 323.93741 329.19376 0.91879888
|
||||
1080 1080 22.16258 655.3194 1549.8766 -894.55717 471.58122 627.43794 -171.01223 538118.27 -539983.53 642.00617 39655.854 0.51980386 319.40093 324.50755 0.92424346
|
||||
1090 1090 22.369915 643.56988 1572.9827 -929.41284 477.53512 617.3063 -155.84223 538080.67 -539981.75 -303.11208 39619.261 0.52028396 324.11211 329.35218 0.92452937
|
||||
1100 1100 22.579439 631.34926 1606.5068 -975.1575 482.38301 596.35174 -152.24071 538069.94 -539985.59 -295.74715 39582.718 0.52076429 331.14581 336.34658 0.99398777
|
||||
1110 1110 22.788083 619.40749 1650.0925 -1030.685 471.99628 581.92908 -163.37165 538056.44 -539986.19 101.99914 39545.912 0.52124898 340.30522 345.49221 0.98038296
|
||||
1120 1120 23.015764 607.80142 1601.7714 -993.96998 481.78391 604.13823 -175.98477 538075.33 -539989.29 772.03173 39510.545 0.52171556 329.92976 335.33428 1.0328339
|
||||
1130 1130 23.223714 596.14983 1585.9766 -989.82673 478.57552 593.5132 -163.56273 538080.21 -539991.31 698.29284 39478.891 0.52213387 326.73721 332.03022 1.0174001
|
||||
1140 1140 23.429322 584.55115 1528.6932 -944.14208 500.23792 618.7855 -145.95898 538068.56 -539991.59 181.46798 39450.636 0.52250783 315.01595 320.01906 1.0180086
|
||||
1150 1150 23.638504 573.2311 1532.9497 -959.71864 483.82952 595.80796 -147.60708 538091.56 -539992.86 960.828 39424.391 0.52285565 315.87623 320.88763 1.0658274
|
||||
1160 1160 23.844767 562.48544 1542.3058 -979.82036 479.02129 557.25946 -148.66969 538106.56 -539989.91 865.76041 39402.269 0.52314921 317.55574 322.8689 1.0267396
|
||||
1170 1170 24.052802 551.79114 1565.0048 -1013.2136 473.50392 595.12481 -176.67308 538082.7 -539996.66 287.39786 39383.964 0.52339237 322.51003 327.60986 1.0636049
|
||||
1180 1180 24.257648 540.84306 1560.3606 -1019.5175 472.50193 613.77621 -180.43646 538077.13 -539996.75 -273.84079 39367.233 0.5236148 321.24203 326.61818 1.0994493
|
||||
1190 1190 24.466387 529.81791 1554.3154 -1024.4975 479.61574 608.56003 -190.37193 538092.52 -539997.94 -199.37466 39350.015 0.52384391 320.26323 325.33314 1.1344811
|
||||
1200 1200 24.671538 518.37678 1598.5516 -1080.1748 475.43183 585.7003 -196.96318 538076.64 -539998.23 63.187511 39332.491 0.5240773 329.21805 334.58589 1.179388
|
||||
1210 1210 24.88114 506.92408 1597.2282 -1090.3041 478.61347 599.24396 -201.47857 538049.55 -539992.4 -282.33521 39315.294 0.52430655 328.93235 334.3036 1.1889983
|
||||
1220 1220 25.086479 495.3273 1606.9452 -1111.6179 486.00588 549.43523 -204.38154 538078.12 -539992.38 604.77764 39297.911 0.52453847 331.09004 336.35084 1.1693315
|
||||
1230 1230 25.296821 483.97099 1552.6316 -1068.6606 472.98644 610.41417 -176.61168 538037.16 -539988.94 470.47936 39282.921 0.52473863 319.75816 324.99789 1.0988695
|
||||
1240 1240 25.505858 472.33281 1542.3666 -1070.0338 489.16026 584.28947 -175.21695 538035.4 -539991.65 -39.470875 39269.955 0.52491188 317.74163 322.82092 1.1481824
|
||||
1250 1250 25.7153 461.11742 1519.0832 -1057.9658 473.26317 593.83851 -175.20668 538033.43 -539994.75 295.86367 39257.488 0.52507858 312.91207 317.94819 1.1297909
|
||||
1260 1260 25.92238 450.3583 1527.6842 -1077.3259 485.88507 599.1393 -175.2479 537977.99 -539996.56 432.81529 39246.428 0.52522655 314.61209 319.7779 1.0772012
|
||||
1270 1270 26.13477 439.18619 1544.6237 -1105.4375 482.11644 557.47819 -180.22821 537997.38 -540002.38 -298.3561 39236.936 0.52535361 318.30327 323.34421 1.0481196
|
||||
1280 1280 26.342161 428.46106 1516.596 -1088.1349 504.49165 596.2217 -191.79409 537968.4 -539999.7 -883.68236 39226.429 0.52549433 312.38724 317.45893 1.0652888
|
||||
1290 1290 26.556546 417.63805 1546.4541 -1128.8161 479.2285 593.89919 -185.11562 537964.93 -540001.23 -50.607033 39213.194 0.52567168 318.46765 323.73839 1.0273567
|
||||
1300 1300 26.763237 407.00807 1551.335 -1144.327 493.43178 574.48856 -175.61939 537958.65 -539998.7 123.574 39199.722 0.52585235 319.7532 324.78784 0.9752765
|
||||
1310 1310 26.977504 395.94205 1538.6343 -1142.6923 491.37859 591.0781 -184.30661 537953.49 -539994.21 -524.8278 39186.687 0.52602726 317.02529 322.10872 1.0074745
|
||||
1320 1320 27.182461 384.90905 1530.8244 -1145.9153 476.59333 569.84151 -182.12499 537989.64 -539996.56 21.826355 39172.368 0.52621955 315.37027 320.49323 0.9633641
|
||||
1330 1330 27.392437 374.26223 1511.5796 -1137.3173 475.38356 601.06911 -174.11503 537961.77 -539992.81 516.38488 39158.343 0.52640802 311.48105 316.4728 0.93392709
|
||||
1340 1340 27.600544 364.32413 1500.0476 -1135.7235 483.5558 569.29153 -175.60404 537991.19 -539992.7 243.67538 39146.39 0.52656875 309.10478 314.05501 0.9335977
|
||||
1350 1350 27.811893 354.55464 1504.469 -1149.9143 490.62162 587.58927 -186.35248 537961.88 -539995.1 -381.78526 39135.483 0.52671551 310.21158 315.01201 0.8736878
|
||||
1360 1360 28.030634 344.35547 1531.3642 -1187.0088 491.21584 579.89411 -193.76413 537943.58 -539990.58 -244.2355 39123.584 0.5268757 315.75953 320.64866 0.87888611
|
||||
1370 1370 28.24468 334.27989 1515.0842 -1180.8043 488.03531 574.19257 -211.87448 537993.57 -539991.08 -249.97543 39110.893 0.52704667 312.25817 317.23298 0.8832415
|
||||
1380 1380 28.456206 323.86696 1538.6119 -1214.745 485.08686 582.87805 -225.29898 537973.87 -539986.54 -739.02426 39097.267 0.52723035 317.12737 322.16729 0.88094849
|
||||
1390 1390 28.664907 313.80794 1533.3067 -1219.4987 481.37523 588.64375 -234.24759 537976.62 -539986.05 -655.28833 39081.143 0.52744788 315.91691 321.06481 0.86113555
|
||||
1400 1400 28.88081 303.79864 1530.9473 -1227.1487 480.72027 590.16215 -215.86567 537959.68 -539992.21 -330.73807 39062.732 0.52769647 315.41341 320.56481 0.87174767
|
||||
1410 1410 29.087998 293.51075 1533.2975 -1239.7868 491.09148 572.9868 -198.65749 537930.68 -539987.8 -65.486938 39043.309 0.52795899 316.19674 321.05974 0.86744465
|
||||
1420 1420 29.301172 283.71084 1526.6328 -1242.922 495.08331 568.48527 -176.82189 537902.75 -539990.49 21.532166 39023.934 0.52822111 314.51268 319.62568 0.94073093
|
||||
1430 1430 29.50998 273.976 1499.5001 -1225.5241 493.7511 599.34826 -163.21126 537865.36 -539986.48 -139.4696 39004.889 0.52847903 308.9433 313.92488 0.96423296
|
||||
1440 1440 29.727497 264.37595 1479.3112 -1214.9353 485.97735 626.51291 -168.73441 537862.24 -539985.08 -5.1376016 38985.764 0.52873828 304.69592 309.69382 0.96018344
|
||||
1450 1450 29.944622 254.48311 1516.8238 -1262.3406 485.20611 584.42229 -187.84777 537878.3 -539988.09 -409.87731 38966.698 0.528997 312.38753 317.54805 0.98256115
|
||||
1460 1460 30.158573 244.44609 1528.0096 -1283.5635 475.14932 572.1757 -195.03467 537887.83 -539982.93 -382.07163 38946.576 0.5292703 314.82863 319.87313 1.0231637
|
||||
1470 1470 30.374277 234.92186 1506.9672 -1272.0453 483.58859 574.09386 -193.42819 537901.5 -539985.43 -556.48369 38925.157 0.52956153 310.53209 315.46775 1.0098195
|
||||
1480 1480 30.582726 225.54727 1504.4567 -1278.9094 488.61689 565.0204 -174.14691 537885.2 -539984.52 -359.42169 38902.063 0.52987591 309.97065 314.91696 1.0586336
|
||||
1490 1490 30.796749 216.38416 1466.2284 -1249.8443 509.51688 596.47771 -171.13996 537848.83 -539986.88 -260.22681 38877.931 0.53020481 302.13725 306.92154 1.0184879
|
||||
1500 1500 31.023761 206.69536 1483.4352 -1276.7398 489.094 572.06657 -180.74977 537863.53 -539990.17 -374.65638 38853.144 0.53054306 305.41421 310.49034 1.0965311
|
||||
1510 1510 31.233468 197.53496 1470.5518 -1273.0168 496.4778 572.70296 -188.04176 537867.9 -539990.72 -194.44393 38827.445 0.53089421 302.98152 307.8031 1.0683639
|
||||
1520 1520 31.448166 188.48557 1505.5349 -1317.0494 482.1399 549.60023 -188.37002 537878.58 -539995.49 -303.59474 38801.329 0.53125155 310.28121 315.125 1.0947178
|
||||
1530 1530 31.661083 180.01627 1478.9048 -1298.8885 480.66008 576.52332 -189.11463 537879.38 -539993.74 -93.728814 38774.647 0.53161711 304.77682 309.54442 1.0885542
|
||||
1540 1540 31.876939 171.52164 1446.5122 -1274.9905 501.65604 592.7318 -194.77694 537883.38 -539991.88 -572.03929 38747.789 0.53198561 297.926 302.75623 1.081108
|
||||
1550 1550 32.090882 162.60918 1457.9287 -1295.3195 486.66451 571.43484 -187.48201 537884.26 -539989.54 -853.52486 38719.251 0.53237771 300.30512 305.13923 1.10264
|
||||
1560 1560 32.311805 154.14961 1460.7712 -1306.6216 487.11697 573.05525 -179.37345 537856.59 -539987.73 206.95258 38688.466 0.53280133 300.76679 305.73882 1.0954494
|
||||
1570 1570 32.531622 145.6307 1495.1533 -1349.5226 487.99972 554.96647 -191.74891 537850.24 -539993.78 -213.86136 38658.392 0.53321581 308.13343 312.9642 1.0627758
|
||||
1580 1580 32.751277 137.39237 1453.073 -1315.6806 505.50016 572.68038 -203.83828 537848.17 -539990.51 -661.68831 38628.081 0.53363422 299.22674 304.14568 1.0534877
|
||||
1590 1590 32.972927 129.05492 1470.1644 -1341.1095 501.44319 556.99456 -200.18914 537839.64 -539995.46 -568.78912 38595.999 0.53407779 302.89304 307.72799 1.0561465
|
||||
1600 1600 33.187581 120.98183 1474.539 -1353.5572 501.88809 579.32612 -190.98534 537804.72 -539996.91 -160.89634 38562.46 0.53454229 303.82394 308.64511 1.0563809
|
||||
1610 1610 33.413061 112.95651 1460.2249 -1347.2684 507.62493 568.61569 -186.36471 537806.85 -539992.66 -173.77943 38528.878 0.5350082 300.96155 305.65977 1.0244687
|
||||
1620 1620 33.629147 105.14119 1417.5884 -1312.4472 509.86727 587.11752 -178.54456 537794.49 -539991.12 -986.38798 38495.018 0.53547879 292.14329 296.7195 1.025421
|
||||
1630 1630 33.851194 96.99965 1437.5733 -1340.5736 501.20257 559.09339 -183.47706 537795.68 -539989.89 -337.67771 38458.687 0.53598465 296.23298 300.93861 0.96783706
|
||||
1640 1640 34.071485 89.301341 1442.9464 -1353.6451 499.24329 557.10277 -189.77016 537785.82 -539988.95 -217.33207 38421.605 0.53650195 297.30451 302.041 1.0162812
|
||||
1650 1650 34.290747 82.272541 1418.4528 -1336.1802 512.15045 576.54801 -197.74469 537770.95 -539985.93 -765.69935 38384.269 0.53702379 292.16195 296.91165 1.003587
|
||||
1660 1660 34.514742 75.245147 1432.3065 -1357.0613 504.60866 561.06335 -182.84394 537758.28 -539981.97 -720.77431 38345.103 0.53757232 295.09799 299.8321 0.97222873
|
||||
1670 1670 34.73444 67.974343 1462.3052 -1394.3308 508.79216 571.9667 -187.97716 537720.4 -539984.82 -728.38004 38304.006 0.53814909 301.39433 306.11908 0.97819013
|
||||
1680 1680 34.952376 60.242602 1487.7274 -1427.4848 489.91874 550.06024 -193.29007 537746.63 -539988.16 -117.94688 38261.502 0.53874692 306.67673 311.465 0.94713061
|
||||
1690 1690 35.168277 53.143919 1459.148 -1406.0041 479.9147 580.91763 -186.24589 537744.92 -539985.86 -692.45728 38219.174 0.53934357 300.68984 305.45048 0.99146043
|
||||
1700 1700 35.388784 45.953602 1426.9308 -1380.9772 497.60714 580.50612 -166.09691 537725.11 -539986.46 -844.43524 38175.5 0.53996061 294.09174 298.73772 0.90668449
|
||||
1710 1710 35.606398 38.964967 1436.2145 -1397.2495 507.68713 561.14384 -167.73914 537716.98 -539981.32 -377.11797 38130.02 0.54060465 295.93443 300.65779 0.95966541
|
||||
1720 1720 35.816981 31.75435 1459.2052 -1427.4509 504.38186 553.04689 -168.58594 537710.3 -539981.5 -367.33181 38084.217 0.54125482 300.78718 305.47781 0.96077303
|
||||
1730 1730 36.027429 24.463684 1486.6879 -1462.2242 495.52339 528.05137 -156.11454 537702 -539982.96 -322.91733 38038.426 0.54190639 306.39559 311.27389 0.89344382
|
||||
1740 1740 36.244198 17.443572 1469.0301 -1451.5866 501.23042 555.32899 -163.40791 537688.49 -539982.76 -575.76272 37992.635 0.54255953 302.56905 307.53139 0.97367765
|
||||
1750 1750 36.462417 10.226222 1468.5048 -1458.2786 483.79386 557.22663 -180.9805 537725.87 -539987.79 -144.3588 37946.413 0.54322041 302.65462 307.44452 0.92710718
|
||||
1760 1760 36.676042 3.3338713 1455.7767 -1452.4428 492.16679 580.418 -196.41241 537718.11 -539984.89 -447.17625 37900.791 0.54387429 300.01777 304.78831 0.90201134
|
||||
1770 1770 36.890956 -4.4436072 1514.2285 -1518.6721 498.58626 543.0597 -201.20107 537697.54 -539988.08 -413.5874 37855.167 0.54452978 311.8641 317.03639 0.9175616
|
||||
1780 1780 37.102769 -12.078178 1500.0141 -1512.0923 510.8842 537.91557 -190.57863 537688.29 -539987.37 -281.34559 37809.557 0.54518666 309.0417 314.07409 0.88137104
|
||||
1790 1790 37.321547 -19.807866 1489.6217 -1509.4295 512.47719 540.74673 -173.01134 537672.4 -539983.96 -594.2773 37764.312 0.54583984 306.88911 311.89004 0.89141439
|
||||
1800 1800 37.531257 -27.551935 1454.1881 -1481.74 504.43406 587.85284 -163.0931 537659.52 -539985.61 -562.902 37718.536 0.54650229 299.65393 304.46526 0.88194202
|
||||
1810 1810 37.746996 -35.172046 1461.1948 -1496.3668 506.76051 559.34064 -159.78596 537650.98 -539986.62 93.333143 37672.584 0.54716889 301.01216 305.92428 0.90215653
|
||||
1820 1820 37.967154 -42.544395 1464.1727 -1506.717 511.80012 555.63005 -146.87939 537615.87 -539991.66 -235.83431 37628.272 0.54781325 301.84224 306.52652 0.94643867
|
||||
1830 1830 38.185209 -50.408898 1455.5933 -1506.0022 516.85237 571.75274 -143.477 537588.37 -539995.28 -657.1656 37584.697 0.54844838 300.1439 304.75432 0.89308276
|
||||
1840 1840 38.399681 -57.74015 1439.3155 -1497.0556 508.44952 551.85922 -133.91203 537602.46 -539988.67 74.452185 37540.779 0.54908999 296.68313 301.3222 0.9312283
|
||||
1850 1850 38.646602 -64.1309 1424.4531 -1488.584 510.53555 557.24559 -140.10065 537612.54 -539983.68 478.00794 37498.661 0.54970672 293.49702 298.20289 0.93735246
|
||||
1860 1860 38.862309 -71.003858 1463.0623 -1534.0661 494.22469 530.44018 -152.81505 537636.97 -539982.44 91.961324 37459.697 0.5502785 301.5481 306.34354 0.84675017
|
||||
1870 1870 39.078972 -77.648795 1427.4781 -1505.1269 491.02394 561.49148 -151.1223 537636.43 -539980.02 -435.92195 37422.477 0.5508258 294.2896 298.83391 0.94385309
|
||||
1880 1880 39.295787 -83.937246 1408.3625 -1492.2997 496.49653 563.43084 -154.07954 537636.6 -539982.97 191.50779 37385.544 0.55136996 290.28708 294.84415 0.9072399
|
||||
1890 1890 39.509838 -90.055778 1415.472 -1505.5278 506.7446 556.72837 -168.16962 537629.16 -539984.5 66.201503 37350.415 0.55188853 291.88679 296.31605 0.94481507
|
||||
1900 1900 39.73106 -96.47075 1431.3413 -1527.812 519.74922 544.01957 -192.65467 537633.12 -539988.67 -796.13306 37316.64 0.55238804 294.95092 299.64568 0.94032731
|
||||
1910 1910 39.951516 -102.85417 1429.9108 -1532.765 496.58603 552.34631 -203.14772 537655.96 -539987.35 -1079.2969 37281.465 0.55290922 294.59953 299.3099 1.0120105
|
||||
1920 1920 40.166842 -109.00048 1451.2983 -1560.2988 504.47992 539.89277 -189.83624 537617.75 -539982.83 -162.49828 37244.135 0.55346342 299.01729 303.77465 1.0513433
|
||||
1930 1930 40.393396 -114.90526 1443.6048 -1558.51 513.67097 531.71647 -174.66654 537610.57 -539982.62 187.46093 37207.476 0.55400871 297.54402 302.1569 1.0605547
|
||||
1940 1940 40.609046 -120.50564 1404.7013 -1525.207 504.52336 572.28422 -159.44687 537600.18 -539977.31 -735.06991 37172.415 0.55453126 289.46595 294.00591 1.0484137
|
||||
1950 1950 40.829466 -126.12492 1413.284 -1539.4089 516.22056 561.97444 -159.40311 537594.29 -539979.2 -239.01279 37136.578 0.55506638 291.05888 295.75975 1.1398655
|
||||
1960 1960 41.045869 -131.2896 1429.1674 -1560.457 504.07961 554.2537 -175.64758 537611.38 -539978.46 226.43877 37101.172 0.55559608 294.46237 299.12106 1.0779577
|
||||
1970 1970 41.268836 -136.70492 1441.4232 -1578.1281 516.78111 551.13969 -181.42271 537584.57 -539980.88 23.658598 37067.725 0.55609742 296.90884 301.66921 1.1210845
|
||||
1980 1980 41.482154 -142.78731 1440.1051 -1582.8924 508.11976 532.18635 -172.6671 537588.62 -539978.74 -604.40478 37035.477 0.55658163 296.87807 301.39775 1.111257
|
||||
1990 1990 41.702512 -148.45813 1420.5171 -1568.9752 521.95895 535.64727 -167.03945 537590.49 -539975.13 -722.04634 37002.397 0.55707921 292.74976 297.2732 1.1461384
|
||||
2000 2000 41.918277 -153.70316 1413.1112 -1566.8144 500.23407 577.00843 -176.66202 537589.81 -539978.18 77.164357 36968.346 0.55759232 290.88401 295.72127 1.1443678
|
||||
Loop time of 41.9183 on 4 procs for 2000 steps with 2800 atoms
|
||||
|
||||
Performance: 4.122 ns/day, 5.822 hours/ns, 47.712 timesteps/s
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 5.9071 | 6.3864 | 6.9155 | 14.4 | 15.24
|
||||
Bond | 0.39044 | 0.40283 | 0.41797 | 1.6 | 0.96
|
||||
Kspace | 22.375 | 22.9 | 23.363 | 7.4 | 54.63
|
||||
Neigh | 0.55622 | 0.55652 | 0.55674 | 0.0 | 1.33
|
||||
Comm | 0.23496 | 0.23626 | 0.23839 | 0.3 | 0.56
|
||||
Output | 0.007792 | 0.0096738 | 0.013204 | 2.1 | 0.02
|
||||
Modify | 11.399 | 11.406 | 11.414 | 0.2 | 27.21
|
||||
Other | | 0.02042 | | | 0.05
|
||||
|
||||
Nlocal: 700.000 ave 712 max 682 min
|
||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
||||
Nghost: 4507.00 ave 4666 max 4371 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
Neighs: 121324.0 ave 132538 max 108358 min
|
||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
||||
|
||||
Total # of neighbors = 485295
|
||||
Ave neighs/atom = 173.31964
|
||||
Ave special neighs/atom = 11.714286
|
||||
Neighbor list builds = 115
|
||||
Dangerous builds = 0
|
||||
|
||||
write_data data-eq.eg.lmp
|
||||
System init for write_data ...
|
||||
PPPM initialization ...
|
||||
using 12-bit tables for long-range coulomb (../kspace.cpp:328)
|
||||
G vector (1/distance) = 0.41619437
|
||||
grid = 54 54 54
|
||||
stencil order = 5
|
||||
estimated absolute RMS force accuracy = 0.0035032687
|
||||
estimated relative force accuracy = 1.054999e-05
|
||||
using double precision KISS FFT
|
||||
3d grid and FFT values/proc = 81648 40824
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10
|
||||
ghost atom cutoff = 10
|
||||
binsize = 5, bins = 7 7 7
|
||||
3 neighbor lists, perpetual/occasional/extra = 3 0 0
|
||||
(1) pair lj/cut/coul/long, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d/newton
|
||||
bin: standard
|
||||
(2) pair thole, perpetual, skip from (1)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) pair coul/tt, perpetual, skip from (1)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
Total wall time: 0:00:41
|
||||
@ -7,6 +7,7 @@ features:
|
||||
using Langevin or Nosé-Hoover thermostats
|
||||
* computation of the atom and dipole temperatures
|
||||
* damping induced dipole interactions using Thole's function
|
||||
* charge-dipole damping using Tang-Toennies damping function
|
||||
|
||||
See the file doc/drude_tutorial.html for getting started.
|
||||
|
||||
@ -18,4 +19,5 @@ The person who created this package is Alain Dequidt at the
|
||||
Chemistry Institute of Clermont-Ferrand, Clermont University, France
|
||||
(alain.dequidt at uca.fr). Contact him directly if you have questions.
|
||||
Co-authors: Julien Devémy, Agilio Padua.
|
||||
Contributors: Kateryna Goloviznina, Zheng Gong.
|
||||
|
||||
|
||||
@ -240,7 +240,7 @@ void PairCoulTT::settings(int narg, char **arg)
|
||||
|
||||
void PairCoulTT::coeff(int narg, char **arg)
|
||||
{
|
||||
if (narg < 3 || narg > 5)
|
||||
if (narg < 3 || narg > 6)
|
||||
error->all(FLERR,"Incorrect args for pair coefficients");
|
||||
if (!allocated) allocate();
|
||||
|
||||
|
||||
Reference in New Issue
Block a user