remove more \_ escapes from doc anchors and a bunch of other issues found in the process
This commit is contained in:
@ -87,7 +87,7 @@ commands)
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* water potentials: TIP3P, TIP4P, SPC
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* water potentials: TIP3P, TIP4P, SPC
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* implicit solvent potentials: hydrodynamic lubrication, Debye
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* implicit solvent potentials: hydrodynamic lubrication, Debye
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* force-field compatibility with common CHARMM, AMBER, DREIDING, OPLS, GROMACS, COMPASS options
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* force-field compatibility with common CHARMM, AMBER, DREIDING, OPLS, GROMACS, COMPASS options
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* access to the `OpenKIM Repository <http://openkim.org>`_ of potentials via :doc:`kim\_init, kim\_interactions, and kim\_query <kim_commands>` commands
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* access to the `OpenKIM Repository <http://openkim.org>`_ of potentials via :doc:`kim_init, kim_interactions, and kim_query <kim_commands>` commands
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* hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simulation
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* hybrid potentials: multiple pair, bond, angle, dihedral, improper potentials can be used in one simulation
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* overlaid potentials: superposition of multiple pair potentials
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* overlaid potentials: superposition of multiple pair potentials
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@ -927,7 +927,7 @@ Also several computes which calculate properties of rigid bodies.
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* src/RIGID: filenames -> commands
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* src/RIGID: filenames -> commands
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* :doc:`compute erotate/rigid <compute_erotate_rigid>`
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* :doc:`compute erotate/rigid <compute_erotate_rigid>`
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* fix shake"_fix\_shake.html
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* :doc:`fix shake <fix_shake>`
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* :doc:`fix rattle <fix_shake>`
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* :doc:`fix rattle <fix_shake>`
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* :doc:`fix rigid/\* <fix_rigid>`
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* :doc:`fix rigid/\* <fix_rigid>`
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* examples/ASPHERE
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* examples/ASPHERE
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@ -54,19 +54,22 @@ effects, smaller timestep inaccuracy, faster equilibration and shorter
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decorrelation time.
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decorrelation time.
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HMA should not be used if atoms are expected to diffuse. It is also
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HMA should not be used if atoms are expected to diffuse. It is also
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restricted to simulations in the NVT ensemble. While this compute may be
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restricted to simulations in the NVT ensemble. While this compute may
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used with any potential in LAMMPS, it will provide inaccurate results
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be used with any potential in LAMMPS, it will provide inaccurate results
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for potentials that do not go to 0 at the truncation distance;
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for potentials that do not go to 0 at the truncation distance;
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:doc:`pair\_lj\_smooth\_linear <pair_lj_smooth_linear>` and Ewald summation should
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:doc:`pair_style lj/smooth/linear <pair_lj_smooth_linear>` and Ewald
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work fine, while :doc:`pair_lj <pair_lj>` will perform poorly unless
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summation should work fine, while :doc:`pair_style lj/cut <pair_lj>`
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the potential is shifted (via :doc:`pair_modify <pair_modify>` shift) or the cutoff is large. Furthermore, computation of the heat capacity with
|
will perform poorly unless the potential is shifted (via
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this compute is restricted to those that implement the single\_hessian method
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:doc:`pair_modify <pair_modify>` shift) or the cutoff is large.
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in Pair. Implementing single\_hessian in additional pair styles is simple.
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Furthermore, computation of the heat capacity with this compute is
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Please contact Andrew Schultz (ajs42 at buffalo.edu) and David Kofke (kofke at
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restricted to those that implement the *single\_hessian* method in Pair.
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buffalo.edu) if your desired pair style does not have this method. This is
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Implementing *single\_hessian* in additional pair styles is simple.
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the list of pair styles that currently implement pair\_hessian:
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Please contact Andrew Schultz (ajs42 at buffalo.edu) and David Kofke
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(kofke at buffalo.edu) if your desired pair style does not have this
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|
method. This is the list of pair styles that currently implement
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*single\_hessian*:
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|
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* :doc:`lj\_smooth\_linear <pair_lj_smooth_linear>`
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* :doc:`pair_style lj/smooth/linear <pair_lj_smooth_linear>`
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|
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|
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In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble
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In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble
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@ -92,7 +92,7 @@ Related commands
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""""""""""""""""
|
""""""""""""""""
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|
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:doc:`dihedral_coeff <dihedral_coeff>`,
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:doc:`dihedral_coeff <dihedral_coeff>`,
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:doc:`angle\_cosine\_shift\_exp <angle_cosine_shift_exp>`
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:doc:`angle_style cosine/shift/exp <angle_cosine_shift_exp>`
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|
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**Default:** none
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**Default:** none
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|
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@ -319,7 +319,7 @@ Restrictions
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Related commands
|
Related commands
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""""""""""""""""
|
""""""""""""""""
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|
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:doc:`compute fep <compute_fep>`, :doc:`fix adapt <fix_adapt>`, :doc:`compute ti <compute_ti>`, :doc:`pair\_fep\_soft <pair_fep_soft>`
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:doc:`compute fep <compute_fep>`, :doc:`fix adapt <fix_adapt>`, :doc:`compute ti <compute_ti>`, :doc:`pair_style \*/soft <pair_fep_soft>`
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|
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Default
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Default
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"""""""
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"""""""
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@ -390,7 +390,7 @@ the activation energy (:doc:`units <units>` of energy), and *seed* is a
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random number seed. The temperature is defined as the instantaneous
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random number seed. The temperature is defined as the instantaneous
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temperature averaged over all atoms in the reaction site, and is
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temperature averaged over all atoms in the reaction site, and is
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calculated in the same manner as for example
|
calculated in the same manner as for example
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:doc:`compute\_temp\_chunk <compute_temp_chunk>`. Currently, there are no
|
:doc:`compute temp/chunk <compute_temp_chunk>`. Currently, there are no
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options for additional temperature averaging or velocity-biased
|
options for additional temperature averaging or velocity-biased
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temperature calculations. A uniform random number between 0 and 1 is
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temperature calculations. A uniform random number between 0 and 1 is
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generated using *seed*\ ; if this number is less than the result of the
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generated using *seed*\ ; if this number is less than the result of the
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@ -89,14 +89,14 @@ in the LAMMPS frame. Only when the positions and velocities are
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updated is the system rotated to the flow frame, and it is rotated
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updated is the system rotated to the flow frame, and it is rotated
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back to the LAMMPS frame immediately afterwards. For this reason, all
|
back to the LAMMPS frame immediately afterwards. For this reason, all
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vector-valued quantities (except for the tensors from
|
vector-valued quantities (except for the tensors from
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:doc:`compute\_pressure/uef <compute_pressure_uef>` and
|
:doc:`compute pressure/uef <compute_pressure_uef>` and
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:doc:`compute\_temp/uef <compute_temp_uef>`) will be computed in the
|
:doc:`compute temp/uef <compute_temp_uef>`) will be computed in the
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LAMMPS frame. Rotationally invariant scalar quantities like the
|
LAMMPS frame. Rotationally invariant scalar quantities like the
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temperature and hydrostatic pressure are frame-invariant and will be
|
temperature and hydrostatic pressure are frame-invariant and will be
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computed correctly. Additionally, the system is in the LAMMPS frame
|
computed correctly. Additionally, the system is in the LAMMPS frame
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during all of the output steps, and therefore trajectory files made
|
during all of the output steps, and therefore trajectory files made
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using the dump command will be in the LAMMPS frame unless the
|
using the dump command will be in the LAMMPS frame unless the
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:doc:`dump\_cfg/uef <dump_cfg_uef>` command is used.
|
:doc:`dump cfg/uef <dump_cfg_uef>` command is used.
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|
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|
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----------
|
----------
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@ -85,7 +85,7 @@ function for the same parameters.
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|
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The temperature effects are accounted for by connecting the spin
|
The temperature effects are accounted for by connecting the spin
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:math:`i` to a thermal bath using a Langevin thermostat (see
|
:math:`i` to a thermal bath using a Langevin thermostat (see
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:doc:`fix\_langevin\_spin <fix_langevin_spin>` for the definition of
|
:doc:`fix langevin/spin <fix_langevin_spin>` for the definition of
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this thermostat).
|
this thermostat).
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|
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Style *anisotropy* is used to simulate an easy axis or an easy plane
|
Style *anisotropy* is used to simulate an easy axis or an easy plane
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@ -89,7 +89,7 @@ The nature of the wall/particle interactions are determined by the
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*pair\_coeff* command for the latter. The equation for the force
|
*pair\_coeff* command for the latter. The equation for the force
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between the wall and particles touching it is the same as the
|
between the wall and particles touching it is the same as the
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corresponding equation on the :doc:`pair_style gran/\* <pair_gran>` and
|
corresponding equation on the :doc:`pair_style gran/\* <pair_gran>` and
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:doc:`pair\_style\_granular <pair_granular>` doc pages, in the limit of
|
:doc:`pair_style granular <pair_granular>` doc pages, in the limit of
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one of the two particles going to infinite radius and mass (flat
|
one of the two particles going to infinite radius and mass (flat
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wall). Specifically, delta = radius - r = overlap of particle with
|
wall). Specifically, delta = radius - r = overlap of particle with
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wall, m\_eff = mass of particle, and the effective radius of contact =
|
wall, m\_eff = mass of particle, and the effective radius of contact =
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@ -160,7 +160,7 @@ The nature of the wall/particle interactions are determined by the
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*pair\_coeff* command for the latter. The equation for the force
|
*pair\_coeff* command for the latter. The equation for the force
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between the wall and particles touching it is the same as the
|
between the wall and particles touching it is the same as the
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corresponding equation on the :doc:`pair_style gran/\* <pair_gran>` and
|
corresponding equation on the :doc:`pair_style gran/\* <pair_gran>` and
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:doc:`pair\_style\_granular <pair_granular>` doc pages, but the effective
|
:doc:`pair_style granular <pair_granular>` doc pages, but the effective
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radius is calculated using the radius of the particle and the radius
|
radius is calculated using the radius of the particle and the radius
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of curvature of the wall at the contact point.
|
of curvature of the wall at the contact point.
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|
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@ -106,34 +106,31 @@ all atoms in the system:
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For the min styles *spin*\ , *spin/cg* and *spin/lbfgs*\ , the force
|
For the min styles *spin*\ , *spin/cg* and *spin/lbfgs*\ , the force
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norm is replaced by the spin-torque norm.
|
norm is replaced by the spin-torque norm.
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|
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Keywords *alpha\_damp* and *discrete\_factor* only make sense when
|
Keywords *alpha\_damp* and *discrete\_factor* only make sense when a
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a :doc:`min_spin <min_spin>` command is declared.
|
:doc:`min_spin <min_spin>` command is declared. Keyword *alpha\_damp*
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Keyword *alpha\_damp* defines an analog of a magnetic Gilbert
|
defines an analog of a magnetic Gilbert damping. It defines a relaxation
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damping. It defines a relaxation rate toward an equilibrium for
|
rate toward an equilibrium for a given magnetic system. Keyword
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||||||
a given magnetic system.
|
*discrete\_factor* defines a discretization factor for the adaptive
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Keyword *discrete\_factor* defines a discretization factor for the
|
timestep used in the *spin* minimization. See :doc:`min_spin
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||||||
adaptive timestep used in the *spin* minimization.
|
<min_spin>` for more information about those quantities.
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See :doc:`min_spin <min_spin>` for more information about those
|
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quantities.
|
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|
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The choice of a line search algorithm for the *spin/cg* and
|
The choice of a line search algorithm for the *spin/cg* and *spin/lbfgs*
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*spin/lbfgs* styles can be specified via the *line* keyword.
|
styles can be specified via the *line* keyword. The *spin\_cubic* and
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The *spin\_cubic* and *spin\_none* only make sense when one of those
|
*spin\_none* options only make sense when one of those two minimization
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two minimization styles is declared.
|
styles is declared. The *spin\_cubic* option performs the line search
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The *spin\_cubic* performs the line search based on a cubic interpolation
|
based on a cubic interpolation of the energy along the search
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of the energy along the search direction. The *spin\_none* keyword
|
direction. The *spin\_none* option deactivates the line search
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deactivates the line search procedure.
|
procedure. The *spin\_none* option is a default value for *line*
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The *spin\_none* is a default value for *line* keyword for both *spin/lbfgs*
|
keyword for both *spin/lbfgs* and *spin/cg*\ . Convergence of
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and *spin/cg*\ . Convergence of *spin/lbfgs* can be more robust if
|
*spin/lbfgs* can be more robust if *spin\_cubic* line search is used.
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*spin\_cubic* line search is used.
|
|
||||||
|
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Restrictions
|
Restrictions
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||||||
""""""""""""
|
""""""""""""
|
||||||
|
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||||||
|
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For magnetic GNEB calculations, only *spin\_none* value for *line* keyword can be used
|
For magnetic GNEB calculations, only the *spin\_none* value for *line* keyword can be used
|
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when styles *spin/cg* and *spin/lbfgs* are employed.
|
when minimization styles *spin/cg* and *spin/lbfgs* are employed.
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||||||
See :doc:`neb/spin <neb_spin>` for more explanation.
|
See :doc:`neb/spin <neb_spin>` for more explanations.
|
||||||
|
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||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|||||||
@ -70,14 +70,13 @@ discretization factor *discrete\_factor*.
|
|||||||
By default, style *spin/cg* does not employ the line search procedure
|
By default, style *spin/cg* does not employ the line search procedure
|
||||||
and uses the adaptive time-step technique in the same way as style *spin*\ .
|
and uses the adaptive time-step technique in the same way as style *spin*\ .
|
||||||
|
|
||||||
Style *spin/lbfgs* defines an orthogonal spin optimization
|
Style *spin/lbfgs* defines an orthogonal spin optimization (OSO)
|
||||||
(OSO) combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno
|
combined to a limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS)
|
||||||
(L-BFGS) algorithm.
|
algorithm. By default, style *spin/lbfgs* does not employ line search
|
||||||
By default, style *spin/lbfgs* does not employ line search procedure.
|
procedure. If the line search procedure is not used then the discrete
|
||||||
If the line search procedure is not used then the discrete factor defines
|
factor defines the maximum root mean squared rotation angle of spins by
|
||||||
the maximum root mean squared rotation angle of spins by equation *pi/(5\*Kappa)*.
|
equation *pi/(5\*Kappa)*. The default value for Kappa is 10. The
|
||||||
The default value for Kappa is 10.
|
*spin\_cubic* line search option can improve the convergence of the
|
||||||
The *spin\_cubic* line search can improve the convergence of the
|
|
||||||
*spin/lbfgs* algorithm.
|
*spin/lbfgs* algorithm.
|
||||||
|
|
||||||
The :doc:`min_modify <min_modify>` command can be used to
|
The :doc:`min_modify <min_modify>` command can be used to
|
||||||
|
|||||||
@ -389,8 +389,9 @@ This command can only be used if LAMMPS was built with the SPIN
|
|||||||
package. See the :doc:`Build package <Build_package>` doc
|
package. See the :doc:`Build package <Build_package>` doc
|
||||||
page for more info.
|
page for more info.
|
||||||
|
|
||||||
For magnetic GNEB calculations, only *spin\_none* value for *line* keyword can be used
|
For magnetic GNEB calculations, only the *spin\_none* value for the
|
||||||
when styles *spin/cg* and *spin/lbfgs* are employed.
|
*line* keyword can be used when minimization styles *spin/cg* and
|
||||||
|
*spin/lbfgs* are employed.
|
||||||
|
|
||||||
|
|
||||||
----------
|
----------
|
||||||
|
|||||||
@ -133,7 +133,7 @@ cutoff distance.
|
|||||||
|
|
||||||
A version of these styles with a soft core, *lj/cut/soft*\ , suitable for use in
|
A version of these styles with a soft core, *lj/cut/soft*\ , suitable for use in
|
||||||
free energy calculations, is part of the USER-FEP package and is documented with
|
free energy calculations, is part of the USER-FEP package and is documented with
|
||||||
the :doc:`pair\_fep\_soft <pair_fep_soft>` styles. The version with soft core is
|
the :doc:`pair_style */soft <pair_fep_soft>` styles. The version with soft core is
|
||||||
only available if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
|
only available if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
|
||||||
|
|
||||||
|
|
||||||
@ -203,7 +203,7 @@ LAMMPS was built with that package. See the :doc:`Build package <Build_package>
|
|||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`pair_coeff <pair_coeff>`, :doc:`pair\_fep\_soft <pair_fep_soft>`
|
:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style */soft <pair_fep_soft>`
|
||||||
|
|
||||||
**Default:** none
|
**Default:** none
|
||||||
|
|
||||||
|
|||||||
@ -392,7 +392,7 @@ info.
|
|||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`pair_coeff <pair_coeff>`, :doc:`pair\_style, hybrid/overlay <pair_hybrid>`, :doc:`kspace_style <kspace_style>`
|
:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style, hybrid/overlay <pair_hybrid>`, :doc:`kspace_style <kspace_style>`
|
||||||
|
|
||||||
**Default:** none
|
**Default:** none
|
||||||
|
|
||||||
|
|||||||
@ -193,7 +193,7 @@ and Coulomb potentials modified by a soft core, with the functional form
|
|||||||
The *lj/class2/soft* style is a 9-6 potential with the exponent of the
|
The *lj/class2/soft* style is a 9-6 potential with the exponent of the
|
||||||
denominator of the first term in brackets taking the value 1.5 instead of 2
|
denominator of the first term in brackets taking the value 1.5 instead of 2
|
||||||
(other details differ, see the form of the potential in
|
(other details differ, see the form of the potential in
|
||||||
:doc:`pair\_class2 <pair_class2>`).
|
:doc:`pair_style lj/class2 <pair_class2>`).
|
||||||
|
|
||||||
Coulomb interactions can also be damped with a soft core at short distance,
|
Coulomb interactions can also be damped with a soft core at short distance,
|
||||||
|
|
||||||
@ -255,14 +255,14 @@ optional cutoffs.
|
|||||||
|
|
||||||
Style *lj/charmm/coul/long/soft* implements a soft-core version of the modified
|
Style *lj/charmm/coul/long/soft* implements a soft-core version of the modified
|
||||||
12-6 LJ potential used in CHARMM and documented in the
|
12-6 LJ potential used in CHARMM and documented in the
|
||||||
:doc:`pair\_lj\_charmm <pair_charmm>` style. In the soft version the parameters n,
|
:doc:`pair_style lj/charmm/coul/long <pair_charmm>` style. In the soft version the parameters n,
|
||||||
alpha\_LJ and alpha\_C are set in the :doc:`pair_style <pair_style>` command, before
|
alpha\_LJ and alpha\_C are set in the :doc:`pair_style <pair_style>` command, before
|
||||||
the global cutoffs. The activation parameter lambda is introduced as an argument
|
the global cutoffs. The activation parameter lambda is introduced as an argument
|
||||||
of the :doc:`pair_coeff <pair_coeff>` command, after epsilon and sigma and
|
of the :doc:`pair_coeff <pair_coeff>` command, after epsilon and sigma and
|
||||||
before the optional eps14 and sigma14.
|
before the optional eps14 and sigma14.
|
||||||
|
|
||||||
Style *lj/class2/soft* implements a soft-core version of the 9-6 potential in
|
Style *lj/class2/soft* implements a soft-core version of the 9-6 potential in
|
||||||
:doc:`pair\_class2 <pair_class2>`. In the soft version the parameters n, alpha\_LJ
|
:doc:`pair_style lj/class2 <pair_class2>`. In the soft version the parameters n, alpha\_LJ
|
||||||
and alpha\_C are set in the :doc:`pair_style <pair_style>` command, before the
|
and alpha\_C are set in the :doc:`pair_style <pair_style>` command, before the
|
||||||
global cutoffs. The activation parameter lambda is introduced as an argument of
|
global cutoffs. The activation parameter lambda is introduced as an argument of
|
||||||
the the :doc:`pair_coeff <pair_coeff>` command, after epsilon and sigma and before
|
the the :doc:`pair_coeff <pair_coeff>` command, after epsilon and sigma and before
|
||||||
|
|||||||
@ -348,7 +348,7 @@ pair\_style command.
|
|||||||
|
|
||||||
A version of these styles with a soft core, *lj/cut/soft*\ , suitable for use in
|
A version of these styles with a soft core, *lj/cut/soft*\ , suitable for use in
|
||||||
free energy calculations, is part of the USER-FEP package and is documented with
|
free energy calculations, is part of the USER-FEP package and is documented with
|
||||||
the :doc:`pair\_fep\_soft <pair_fep_soft>` styles. The version with soft core is
|
the :doc:`pair_style */soft <pair_fep_soft>` styles. The version with soft core is
|
||||||
only available if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
|
only available if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -180,7 +180,7 @@ specified in the pair\_style command.
|
|||||||
|
|
||||||
A version of these styles with a soft core, *lj/cut/soft*\ , suitable for use in
|
A version of these styles with a soft core, *lj/cut/soft*\ , suitable for use in
|
||||||
free energy calculations, is part of the USER-FEP package and is documented with
|
free energy calculations, is part of the USER-FEP package and is documented with
|
||||||
the :doc:`pair\_fep\_soft <pair_fep_soft>` styles. The version with soft core is
|
the :doc:`pair_style */soft <pair_fep_soft>` styles. The version with soft core is
|
||||||
only available if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
|
only available if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -95,7 +95,7 @@ the *morse* and *morse/smooth/linear* styles.
|
|||||||
|
|
||||||
A version of the *morse* style with a soft core, *morse/soft*\ , suitable for use in
|
A version of the *morse* style with a soft core, *morse/soft*\ , suitable for use in
|
||||||
free energy calculations, is part of the USER-FEP package and is documented with
|
free energy calculations, is part of the USER-FEP package and is documented with
|
||||||
the :doc:`pair\_fep\_soft <pair_fep_soft>` styles. The version with soft core is only
|
the :doc:`pair_style */soft <pair_fep_soft>` styles. The version with soft core is only
|
||||||
available if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
|
available if LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
|
||||||
|
|
||||||
|
|
||||||
@ -160,7 +160,7 @@ built with the USER-MISC package. See the :doc:`Build package <Build_package>`
|
|||||||
Related commands
|
Related commands
|
||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`pair_coeff <pair_coeff>`, :doc:`pair\_fep\_soft <pair_fep_soft>`
|
:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style */soft <pair_fep_soft>`
|
||||||
|
|
||||||
**Default:** none
|
**Default:** none
|
||||||
|
|
||||||
|
|||||||
@ -55,7 +55,7 @@ in :ref:`(Tranchida) <Tranchida3>`.
|
|||||||
|
|
||||||
From this exchange interaction, each spin :math:`i` will be submitted
|
From this exchange interaction, each spin :math:`i` will be submitted
|
||||||
to a magnetic torque :math:`\vec{\omega}`, and its associated atom can be submitted to a
|
to a magnetic torque :math:`\vec{\omega}`, and its associated atom can be submitted to a
|
||||||
force :math:`\vec{F}` for spin-lattice calculations (see :doc:`fix\_nve\_spin <fix_nve_spin>`),
|
force :math:`\vec{F}` for spin-lattice calculations (see :doc:`fix nve/spin <fix_nve_spin>`),
|
||||||
such as:
|
such as:
|
||||||
|
|
||||||
.. math::
|
.. math::
|
||||||
|
|||||||
@ -41,7 +41,7 @@ direction of a screened dielectric atomic polarization (in eV).
|
|||||||
|
|
||||||
From this magneto-electric interaction, each spin i will be submitted
|
From this magneto-electric interaction, each spin i will be submitted
|
||||||
to a magnetic torque omega, and its associated atom can be submitted to a
|
to a magnetic torque omega, and its associated atom can be submitted to a
|
||||||
force F for spin-lattice calculations (see :doc:`fix\_nve\_spin <fix_nve_spin>`),
|
force F for spin-lattice calculations (see :doc:`fix nve/spin <fix_nve_spin>`),
|
||||||
such as:
|
such as:
|
||||||
|
|
||||||
.. image:: Eqs/pair_spin_me_forces.jpg
|
.. image:: Eqs/pair_spin_me_forces.jpg
|
||||||
@ -68,7 +68,7 @@ Related commands
|
|||||||
""""""""""""""""
|
""""""""""""""""
|
||||||
|
|
||||||
:doc:`atom_style spin <atom_style>`, :doc:`pair_coeff <pair_coeff>`,
|
:doc:`atom_style spin <atom_style>`, :doc:`pair_coeff <pair_coeff>`,
|
||||||
:doc:`pair\_spin\_exchange <pair_spin_exchange>`, :doc:`pair_eam <pair_eam>`,
|
:doc:`pair_style spin/exchange <pair_spin_exchange>`, :doc:`pair_eam <pair_eam>`,
|
||||||
|
|
||||||
**Default:** none
|
**Default:** none
|
||||||
|
|
||||||
|
|||||||
@ -14,7 +14,7 @@ Syntax
|
|||||||
* N = total # of timesteps to run
|
* N = total # of timesteps to run
|
||||||
* M = attempt a tempering swap every this many steps
|
* M = attempt a tempering swap every this many steps
|
||||||
* lambda = initial lambda for this ensemble
|
* lambda = initial lambda for this ensemble
|
||||||
* fix-ID = ID of fix\_grem
|
* fix-ID = ID of *fix grem*
|
||||||
* thermostat-ID = ID of the thermostat that controls kinetic temperature
|
* thermostat-ID = ID of the thermostat that controls kinetic temperature
|
||||||
* seed1 = random # seed used to decide on adjacent temperature to partner with
|
* seed1 = random # seed used to decide on adjacent temperature to partner with
|
||||||
* seed2 = random # seed for Boltzmann factor in Metropolis swap
|
* seed2 = random # seed for Boltzmann factor in Metropolis swap
|
||||||
|
|||||||
Reference in New Issue
Block a user