Rate Constant Rescaling

RateRescaling.ProcessStepFreqs(run, stiff_cut=100.0, delta=0.05, equilib_cut=0.1)

Takes an average KMC trajectory and assesses the reaction frequencies to identify fast reactions Process KMC output and determine how to further scale down reactions Uses algorithm from A. Chatterjee, A.F. Voter, Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants, J. Chem. Phys. 132 (2010) 194101.

RateRescaling.ReachSteadyStateAndRescale(kmc_template, scale_parent_fldr, n_runs=16, n_batches=1000, acf_cut=0.05, include_stiff_reduc=True, max_events=1000, max_iterations=30, ss_inc=1.0, n_samples=100, parallel_mode='Squidward', ACF_tol=0.08, rate_tol=0.05)

Handles rate rescaling and continuation of KMC runs

Parameters:

• kmc_template – kmc_traj object with information about the physical system
• scale_parent_fldr – Working directory
• n_runs – Number of trajectories to run, also the number of processors
• include_stiff_reduc – True to allow for scaledown, False to turn this feature off
• max_events – Maximum number of events for the first iteration
• max_iterations – Maximum number of iterations to use
• ss_inc – Factor to scale the final time by if you have not yet reached steady state
• n_samples – Number of time points to sample for each trajectory
• parallel_mode – MPI, Squidward, or Farber

RateRescaling.ReadScaledown(RunPath, fldrs_cut=None, product=None, n_batches=1000)

Read a scaledown that has already been run