fix tune/kspace command

Syntax

fix ID group-ID tune/kspace N keyword value ...

• ID, group-ID are documented in fix command

• tune/kspace = style name of this fix command

• N = invoke this fix every N steps

• zero or more keyword/value pairs may be appended

• keyword = msm or esp

  msm value = yes or no
    yes = also test kspace style msm
    no = do not test kspace style msm
  esp value = yes or no
    yes = also test kspace style esp
    no = do not test kspace style esp

Examples

fix 2 all tune/kspace 100
fix 2 all tune/kspace 200 msm yes esp yes

Description

Changed in version TBD.

This fix tests several kspace styles (Ewald and PPPM, and optionally MSM and ESP), and automatically selects the fastest style to use for the remainder of the run. If the fastest style is Ewald, PPPM, or ESP, the fix also adjusts the Coulombic cutoff towards optimal speed. Previous versions of LAMMPS always tested the MSM style, if a matching pair style was available. Future versions of this fix will automatically select other kspace parameters to use for maximum simulation speed. The kspace parameters may include the style, cutoff, grid points in each direction, order, Ewald parameter, MSM parallelization cut-point, MPI tasks to use, etc.

The rationale for this fix is to provide the user with as-fast-as-possible simulations that include long-range electrostatics (kspace) while meeting the user-prescribed accuracy requirement. A simple heuristic could never capture the optimal combination of parameters for every possible run-time scenario. But by performing short tests of various kspace parameter sets, this fix allows parameters to be tailored specifically to the user’s machine, MPI ranks, use of threading or accelerators, the simulated system, and the simulation details. In addition, it is possible that parameters could be evolved with the simulation on-the-fly, which is useful for systems that are dynamically evolving (e.g. changes in box size/shape or number of particles).

When this fix is invoked, LAMMPS will perform short timed tests of various parameter sets to determine the optimal parameters. Tests are performed on-the-fly, with a new test initialized every N steps. N should be chosen large enough so that adequate CPU time lapses between tests, thereby providing statistically significant timings. But N should not be chosen to be so large that an unfortunate parameter set test takes an inordinate amount of wall time to complete. An N of 100 for most problems seems reasonable. Once an optimal parameter set is found, that set is used for the remainder of the run.

This fix uses heuristics to guide its selection of parameter sets to test, but the actual timed results will be used to decide which set to use in the simulation.

It is not necessary to discard trajectories produced using sub-optimal parameter sets, or a mix of various parameter sets, since the user-prescribed accuracy will have been maintained throughout. However, some users may prefer to use this fix only to discover the optimal parameter set for a given setup that can then be used on subsequent production runs.

This fix starts with kspace parameters that are set by the user with the kspace_style and kspace_modify commands. The prescribed accuracy will be maintained by this fix throughout the simulation.

Added in version TBD.

The msm and esp keywords select whether the kspace styles msm and esp are tested, too. Each kspace style is only tested if a matching pair style exists, e.g. for a simulation with pair style lj/cut/coul/long the kspace style msm is tested with pair style lj/cut/coul/msm, and the kspace style esp with pair style lj/cut/coul/esp. Currently, matching pair styles for the esp kspace style exist only for coul/long and lj/cut/coul/long. By default, the kspace style msm computes only the scalar pressure (see the pressure/scalar keyword of the kspace_modify command), so switching to it would change the computed pressure tensor.

None of the fix_modify options are relevant to this fix.

No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.

Restrictions

This fix is part of the KSPACE package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.

Do not set “neigh_modify once yes” or else this fix will never be called. Reneighboring is required.

This fix is not compatible with a hybrid pair style, long-range dispersion, TIP4P water support, or long-range point dipole support.

The msm yes and esp yes settings are not (yet) supported in combination with the OPENMP package.

Related commands

kspace_style, boundary kspace_modify, pair_style lj/cut/coul/long, pair_style lj/charmm/coul/long, pair_style lj/long, pair_style lj/long/coul/long, pair_style buck/coul/long

Default

The keyword defaults are msm = no and esp = no.