fix tune/kspace command

Syntax

fix ID group-ID tune/kspace N
  • ID, group-ID are documented in fix command
  • tune/kspace = style name of this fix command
  • N = invoke this fix every N steps

Examples

fix 2 all tune/kspace 100

Description

This fix tests each kspace style (Ewald, PPPM, and MSM), and automatically selects the fastest style to use for the remainder of the run. If the fastest style is Ewald or PPPM, the fix also adjusts the coulomb cutoff towards optimal speed. 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 heristics to guide it’s 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.

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 doc page for more info.

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

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