Convergence Checker

Performs a heuristic check for convergence, and emits a

record on the stop_signal_output port if the check passes.

The convergence diagnostic is based on that proposed by U. Hjorth and A. Vadeby, Scand. J. Statist. 32, 313-326 (2005).


Calculation Parameters

  • CPUs (cpu_count) type: integer: The number of CPUs to run this cube with
    Default: 1 , Min: 1, Max: 128
  • Cube Metrics (cube_metrics) type: string: Set of metrics to be collected

    Choices: cpu, disk, memory, network
  • Temporary Disk Space (MiB) (disk_space) type: decimal: The minimum amount of disk space in MiB (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 5120.0 , Min: 128.0, Max: 8589934592
  • Convergence Detection (enabled) type: boolean: Whether or not to automatically detect convergence of the simulation.
    Default: False
  • GPUs (gpu_count) type: integer: The number of GPUs to run this cube with
    Default: 0 , Max: 16
  • Instance Tags (instance_tags) type: string: Only run on machines with matching tags (comma separated)
    Default: “”
  • Instance Type (instance_type) type: string: The type of instance that this cube needs to be run on
  • Memory (MiB) (memory_mb) type: decimal: The minimum amount of memory in MiBs (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 1800 , Min: 256.0, Max: 8589934592
  • Metric Period (metric_period) type: decimal: How often to sample metrics, in seconds
    Default: 60
    Choices: 1, 5, 10, 30, 60, 120, 180, 240, 300, Min: 1, Max: 300
  • Minimum Chunk Size (min_chunk_size) type: integer: The minimum number of iterations per chunk.
    Default: 10 , Min: 10
  • Number of Bins (n_bins) type: integer: The number of equally spaced bins used to compute the Kullback-Leibler divergence of each chunk from the overall distribution.
    Default: 100 , Min: 10
  • Number of Chunks (n_chunks) type: integer: The number of chunks of into which to break the simulation run (starting from the first iteration in which a walker reaches the sink).
    Default: 4 , Min: 4
  • Spot policy (spot_policy) type: string: Control cube placement on spot market instances
    Default: Prohibited
    Choices: Allowed, Preferred, NotPreferred, Prohibited, Required
  • Tolerance (tolerance) type: decimal: The value of the mean Kullback-Leibler divergence below which the simulation run will be considered completed.
    Default: 0.01
  • Log Verbosity (verbosity) type: string: The level of logging verbosity.
    Default: debug
    Choices: error, warning, info, debug, ddebug

Field parameters

  • Log Field (log_field) type: Field Type: String: Message log field
    Default: Log Field
  • Mean KL Divergence Field (mean_kl_div_field) type: Field Type: Float: Field containing the mean Kullback-Leibler divergence calculated by

    this cube. | Default: Mean KL Divergence

  • HDF5 Data (west.h5) Field (west_h5_field) type: Field Type: CompressedBlob: Field containing the WESTPA data (west.h5).
    Default: HDF5 Data (west.h5)

Hardware Parameters

Machine hardware requirements
  • Memory (MiB) (memory_mb) type: decimal: The minimum amount of memory in MiBs (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 1800 , Min: 256.0, Max: 8589934592
  • Temporary Disk Space (MiB) (disk_space) type: decimal: The minimum amount of disk space in MiB (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 5120.0 , Min: 128.0, Max: 8589934592
  • GPUs (gpu_count) type: integer: The number of GPUs to run this cube with
    Default: 0 , Max: 16
  • CPUs (cpu_count) type: integer: The number of CPUs to run this cube with
    Default: 1 , Min: 1, Max: 128
  • Instance Type (instance_type) type: string: The type of instance that this cube needs to be run on
  • Spot policy (spot_policy) type: string: Control cube placement on spot market instances
    Default: Prohibited
    Choices: Allowed, Preferred, NotPreferred, Prohibited, Required
  • Instance Tags (instance_tags) type: string: Only run on machines with matching tags (comma separated)
    Default: “”

Metrics Parameters

Cube Metric Parameters
  • Metric Period (None) type: decimal: How often to sample metrics, in seconds
    Default: 60
    Choices: 1, 5, 10, 30, 60, 120, 180, 240, 300, Min: 1, Max: 300
  • Cube Metrics (None) type: string: Set of metrics to be collected

    Choices: cpu, disk, memory, network