SPPARKS WWW Site - SPPARKS Documentation - SPPARKS Commands

solve_style command

Syntax:

solve_style style args keyword value ... 

Examples:

solve_style linear
solve_style tree
solve_style group 1.0 1.0e-6
solve_style group 100.0 1.0 ngroup 10 

Description:

Choose a kinetic Monte Carlo (KMC) solver to use in your application. If no sweeper is used then a solver is required.

A KMC solver picks events for your application to perform from a list of events and their associated probabilities. It does this using the standard Gillespie or BKL algorithm which also computes a timestep during which the chosen event occus. The only difference between the various solver styles is the algorithm they use to select events which affects their speed and scalability as a function of the number of events they choose from. The linear solver may be suitable for simulations with few events; the tree or group solver should be used for larger simulations.

The linear style chooses an event by scanning the list of events in a linear fashion. Hence the cost to pick an event scales as O(N), where N is the number of events.

The tree style chooses an event by creating a binary tree of probabilities and their sums, as in the Gibson/Bruck implementation of the Gillespie direct method algorithm. Its cost to pick an event scales as O(logN).

The group style chooses an event using the composition and rejection (CR) algorithm described originally in Devroye and discussed in Slepoy. Its cost to pick an event scales as O(1) as it is a constant time algorithm. It requires that you bound the hi and lo probabilities for any event that will be considered with the solver. Note that for on-lattice applications this is typically the total probability of all events associated with a site. The value of lo must be > 0.0 and lo cannot be >= hi. For efficiency purposes it is good to choose bounds that are reasonably tight.

By default, the group style will create groups whose boundaries cascade downward in powers of 2 from hi to lo. I.e. the first group is from hi/2 to hi, the second group is from hi/4 to hi/2, and continuing until lo is reached. Note that for hi/lo = 1.0e6, there would thus be about 20 groups.

If the ngroup keyword is used, then it specifies the number of groups to use between lo and hi and they will be equal in extent. E.g. for ngroup = 3, the first group is from lo to lo + (hi-lo)/3, the second group is from lo + 2*(hi-lo)/3, and the third group is from lo + 2*(hi-lo)/3 to hi.

IMPORTANT NOTE: For the group style, if an event is generated that has a probability = 0.0 (e.g. a site has no possible event), that is not a violation of the lo bound. However if an event is generated with a non-zero probability and the probability is less than lo or greater than hi, then the probability is reset by the solver to the lo or hi bound. If this occurs during a run, SPPARKS will print out a warning message (either before the run, or at the end of the script), since it indicates events have been selected using (slightly) different probabilities than the model generated. This allows you to set a different lo or hi bound and re-run the simulation.

The none style deletes any KMC solver previously defined. This may be useful for transitioning from a KMC solver in one run to a sweeping method with a rejection-KMC solver in a subsequent run.

Restrictions:

The ngroup keyword can only be used with style group.

Related commands:

app_style, sweep_style

Default: none


(Gillespie) Gillespie, J Comp Phys, 22, 403-434 (1976); Gillespie, J Phys Chem, 81, 2340-2361 (1977).

(BKL) Bortz, Kalos, Lebowitz, J Comp Phys, 17, 10 (1975).

(Gibson) Gibson and Bruck, J Phys Chem, 104, 1876 (2000).

(Devroye) Devroye, Non-Uniform Random Variate Generation, Springer-Verlag, New York (1986).

(Slepoy) Slepoy, Thompson, Plimpton, J Chem Phys, 128, 205101 (2008).