forked from lijiext/lammps
95 lines
3.7 KiB
Plaintext
95 lines
3.7 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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kspace_modify command :h3
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[Syntax:]
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kspace_modify keyword value ... :pre
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one or more keyword/value pairs may be listed :ulb,l
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keyword = {mesh} or {order} or {gewald} or {slab} :l
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{mesh} value = x y z
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x,y,z = PPPM FFT grid size in each dimension
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{order} value = N
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N = grid extent of Gaussian for PPPM mapping of each charge
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{gewald} value = r
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r = PPPM G-ewald parameter
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{slab} value = volfactor
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volfactor = ratio of the total extended volume used in the
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2d approximation compared with the volume of the simulation domain :pre
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:ule
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[Examples:]
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kspace_modify mesh 24 24 30 order 6
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kspace_modify slab 3.0 :pre
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[Description:]
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Set parameters used by the kspace solvers defined by the
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"kspace_style"_kspace_style.html command. Not all parameters are
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relevant to all kspace styles.
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The {mesh} keyword sets the 3d FFT grid size for kspace style pppm.
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Each dimension must be factorizable into powers of 2, 3, and 5. When
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this option is not set, the PPPM solver chooses its own grid size,
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consistent with the user-specified accuracy and pairwise cutoff.
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Values for x,y,z of 0,0,0 unset the option.
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The {order} keyword determines how many grid spacings an atom's charge
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extends when it is mapped to the FFT grid in kspace style pppm. The
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default for this parameter is 5, which means each charge spans 5 grid
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cells in each dimension. The larger the value of this parameter, the
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smaller the FFT grid will need to be to achieve the requested
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precision. Conversely, the smaller the order value, the larger the
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grid will be. Note that there is an inherent trade-off involved: a
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small grid will lower the cost of FFTs, but a large order parameter
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will increase the cost of intepolating charge/fields to/from the grid.
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And vice versa.
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The order parameter may be reset by LAMMPS when it sets up the PPPM
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FFT grid if the implied grid stencil extends beyond the grid cells
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owned by neighboring processors. Typically this will only occur when
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small problems are run on large numbers of processors. A warning will
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be generated indicating the order parameter is being reduced to allow
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LAMMPS to run the problem.
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The {gewald} keyword sets the value of the PPPM G-ewald parameter.
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Without this setting, LAMMPS chooses the parameter automatically as a
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function of cutoff, precision, grid spacing, etc. This means it can
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vary from one simulation to the next which may not be desirable for
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matching a KSpace solver to a pre-tabulated pairwise potential. This
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setting can also be useful if PPPM fails to choose a good grid spacing
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and G-ewald parameter automatically. If the value is set to 0.0,
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LAMMPS will choose the G-ewald parameter automatically.
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The {slab} keyword allows an Ewald or PPPM solver to be used for a
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systems that are periodic in x,y but non-periodic in z - a
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"boundary"_boundary.html setting of "boundary p p f". This is done by
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treating the system as if it were periodic in z, but inserting empty
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volume between atom slabs and removing dipole inter-slab interactions
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so that slab-slab interactions are effectively turned off. The
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volfactor value sets the ratio of the extended dimension in z divided
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by the actual dimension in z. The recommended value is 3.0. A larger
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value is inefficient; a smaller value introduces unwanted slab-slab
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interactions. The use of fixed boundaries in z means that the user
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must prevent particle migration beyond the initial z-bounds, typically
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by providing a wall-style fix.
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[Restrictions:] none
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[Related commands:]
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"kspace_style"_kspace_style.html, "boundary"_boundary.html
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[Default:]
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The option defaults are mesh = 0 0 0, order = 5, gewald = 0.0, and
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slab = 1.0.
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