reformat, remove accelerator info, correct restrictions

This commit is contained in:
Axel Kohlmeyer
2022-10-18 14:35:22 -04:00
parent 45713e97d4
commit 87f316ee72

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@ -1,13 +1,8 @@
.. index:: pair_style ylz .. index:: pair_style ylz
.. index:: pair_style ylz/gpu
.. index:: pair_style ylz/intel
.. index:: pair_style ylz/omp
pair_style ylc command pair_style ylc command
=========================== ===========================
Accelerator Variants: *ylz/gpu*, *ylz/intel*, *ylz/omp*
Syntax Syntax
"""""" """"""
@ -30,14 +25,29 @@ Examples
Description Description
""""""""""" """""""""""
The *ylz* (Yuan-Li-Zhang) The *ylz* (Yuan-Li-Zhang) :ref:`(Yuan) <Yuan>` style computes
:ref:`(Yuan) <Yuan>` style computes anisotropic interactions between pairs of particles considering the relative particle orientations via the formulas anisotropic interactions between pairs of particles considering the
relative particle orientations via the formulas
.. math:: .. math::
U ( \mathbf{r}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) =\left\{\begin{matrix} \mathbf{u}_R(r)+\left [ 1-\phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) \right ]\epsilon, ~~ r<\mathbf{r}_{min} \\ \mathbf{u}_A(r)\phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ),~~ \mathbf{r}_{min}<r<\mathbf{r}_{c} \\ \end{matrix}\right.\\\\ \phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )=1+\mu (a(\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )-1) \\\\ a(\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )=(\mathbf{n}_i\times\mathbf{r\hat{}}_{ij} )\cdot (\mathbf{n}_j\times\mathbf{r\hat{}}_{ij} )+sin\mathbf{\theta}_0(\mathbf{n}_i-\mathbf{n}_j)\cdot \mathbf{r\hat{}}_{ij}\\\\ \mathbf{u}_R(r)=\epsilon \left [ \left ( \frac{{r}_{min}}{r} \right )^{4}-2\left ( \frac{{r}_{min}}{r}\right )^{2} \right ] \\\\ \mathbf{u}_A(r)=-\epsilon\;cos^{2\zeta }\left ( \frac{\pi}{2}\frac{\left ( {r}-{r}_{min} \right )}{\left ( {r}_{c}-{r}_{min} \right )} \right ) \\ U ( \mathbf{r}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) =\left\{\begin{matrix} \mathbf{u}_R(r)+\left [ 1-\phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ) \right ]\epsilon, ~~ r<\mathbf{r}_{min} \\ \mathbf{u}_A(r)\phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j ),~~ \mathbf{r}_{min}<r<\mathbf{r}_{c} \\ \end{matrix}\right.\\\\ \phi (\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )=1+\mu (a(\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )-1) \\\\ a(\mathbf{r\hat{}}_{ij}, \mathbf{n}_i, \mathbf{n}_j )=(\mathbf{n}_i\times\mathbf{r\hat{}}_{ij} )\cdot (\mathbf{n}_j\times\mathbf{r\hat{}}_{ij} )+sin\mathbf{\theta}_0(\mathbf{n}_i-\mathbf{n}_j)\cdot \mathbf{r\hat{}}_{ij}\\\\ \mathbf{u}_R(r)=\epsilon \left [ \left ( \frac{{r}_{min}}{r} \right )^{4}-2\left ( \frac{{r}_{min}}{r}\right )^{2} \right ] \\\\ \mathbf{u}_A(r)=-\epsilon\;cos^{2\zeta }\left ( \frac{\pi}{2}\frac{\left ( {r}-{r}_{min} \right )}{\left ( {r}_{c}-{r}_{min} \right )} \right ) \\
where :math:`r_{i}` and :math:`r_{j}` are the center position vectors of particles i and j, respectively, :math:`r_{ij}=r_{i}-r_{j}` is the inter-particle distance vector, :math:`r=\left|r_{ij} \right|` and :math:`{r\hat{}}_{ij}=\mathbf{r}_{ij}/r`. The unit vectors :math:`n_{i}` and :math:`n_{j}` represent the axes of symmetry of particles i and j, respectively. :math:`u_R` and :math:`u_A` are the repulsive and attractive potentials. :math:`\phi` is an angular function which depends on the relative orientation between pair particles. :math:`\mu` is the parameter related to bending rigidity, :math:`\theta_{0}` is the parameter related to the spontaneous curvature, and :math:`\epsilon` is the energy unit, respectively. The :math:`\zeta` controls the slope of the attractive branch and :math:`{r}_{c}`is the cutoff radius. :math:`r_{min}` is the distance which minimizes the potential energy :math:`u_{A}(r)`and :math:`r_{min}=2^{1/6}\sigma`, where :math:`\sigma` is the length unit. where :math:`r_{i}` and :math:`r_{j}` are the center position vectors of
particles i and j, respectively, :math:`r_{ij}=r_{i}-r_{j}` is the
inter-particle distance vector, :math:`r=\left|r_{ij} \right|` and
:math:`{r\hat{}}_{ij}=\mathbf{r}_{ij}/r`. The unit vectors :math:`n_{i}`
and :math:`n_{j}` represent the axes of symmetry of particles i and j,
respectively. :math:`u_R` and :math:`u_A` are the repulsive and
attractive potentials. :math:`\phi` is an angular function which depends
on the relative orientation between pair particles. :math:`\mu` is the
parameter related to bending rigidity, :math:`\theta_{0}` is the
parameter related to the spontaneous curvature, and :math:`\epsilon` is
the energy unit, respectively. The :math:`\zeta` controls the slope of
the attractive branch and :math:`{r}_{c}`is the cutoff
radius. :math:`r_{min}` is the distance which minimizes the potential
energy :math:`u_{A}(r)`and :math:`r_{min}=2^{1/6}\sigma`, where
:math:`\sigma` is the length unit.
Use of this pair style requires the NVE, NVT, or NPT fixes with the *asphere* extension (e.g. :doc:`fix nve/asphere <fix_nve_asphere>`) in order to integrate particle rotation. Additionally, :doc:`atom_style ellipsoid <atom_style>` should be used since it defines the rotational state of each particle. Use of this pair style requires the NVE, NVT, or NPT fixes with the *asphere* extension (e.g. :doc:`fix nve/asphere <fix_nve_asphere>`) in order to integrate particle rotation. Additionally, :doc:`atom_style ellipsoid <atom_style>` should be used since it defines the rotational state of each particle.
@ -53,29 +63,28 @@ The following coefficients must be defined for each pair of atoms types via the
The last coefficient is optional. If not specified, the global The last coefficient is optional. If not specified, the global
cutoff specified in the pair_style command is used. cutoff specified in the pair_style command is used.
----------
.. include:: accel_styles.rst
---------- ----------
Mixing, shift, table, tail correction, restart, rRESPA info Mixing, shift, table, tail correction, restart, rRESPA info
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for this pair style can be mixed. The default mix value is *geometric*\ . See the "pair_modify" command for details. For atom type pairs I,J and I != J, the epsilon and sigma coefficients
and cutoff distance for this pair style can be mixed. The default mix
value is *geometric*\ . See the "pair_modify" command for details.
The :doc:`pair_modify <pair_modify>` table option is not relevant for this pair style. The :doc:`pair_modify <pair_modify>` table option is not relevant for
this pair style.
This pair style does not support the :doc:`pair_modify <pair_modify>` tail option for adding long-range tail corrections to energy and pressure. This pair style does not support the :doc:`pair_modify <pair_modify>`
tail option for adding long-range tail corrections to energy and
pressure.
This pair style writes its information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file. This pair style writes its information to :doc:`binary restart files
<restart>`, so pair_style and pair_coeff commands do not need to be
specified in an input script that reads a restart file.
This pair style can only be used via the *pair* keyword of the :doc:`run_style respa <run_style>` command. It does not support the This pair style can only be used via the *pair* keyword of the
:doc:`run_style respa <run_style>` command. It does not support the
*inner*, *middle*, *outer* keywords. *inner*, *middle*, *outer* keywords.
---------- ----------
@ -83,24 +92,26 @@ This pair style can only be used via the *pair* keyword of the :doc:`run_style r
Restrictions Restrictions
"""""""""""" """"""""""""
The *ylz* style is part of the ASPHERE package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info. The *ylz* style is part of the ASPHERE package. It is only enabled if
LAMMPS was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
These pair styles require that atoms store torque and a quaternion to represent their orientation, as defined by the :doc:`atom_style <atom_style>`. It also require they store a per-type :doc:`shape <set>`. The particles cannot store a per-particle diameter. This pair style requires that atoms store torque and a quaternion to
represent their orientation, as defined by the :doc:`atom_style
<atom_style>`. It also requires they store a per-atom :doc:`shape
<set>`. The particles cannot store a per-particle diameter.
This pair style requires that atoms be ellipsoids as defined by the This pair style requires that **all** atoms are ellipsoids as defined by
:doc:`atom_style ellipsoid <atom_style>` command. the :doc:`atom_style ellipsoid <atom_style>` command.
Particles acted on by the potential can be finite-size aspherical or
spherical particles, or point particles. Spherical particles have all
3 of their shape parameters equal to each other. Point particles have
all 3 of their shape parameters equal to 0.0.
Related commands Related commands
"""""""""""""""" """"""""""""""""
:doc:`pair_coeff <pair_coeff>`, :doc:`fix nve/asphere <fix_nve_asphere>`, :doc:`pair_coeff <pair_coeff>`, :doc:`fix nve/asphere
:doc:`compute temp/asphere <compute_temp_asphere>`, :doc:`pair_style resquared <pair_resquared>`, :doc:`pair_style gayberne <pair_resquared>` :doc:<fix_nve_asphere>`, `compute temp/asphere <compute_temp_asphere>`,
:doc::doc:`pair_style resquared <pair_resquared>`, :doc:`pair_style
:doc:gayberne <pair_resquared>`
Default Default
""""""" """""""