w_pdist¶

w_pcpdist constructs and calculates the progress coordinate probability distribution’s evolution over a user-specified number of simulation iterations. w_pcpdist supports progress coordinates with dimensionality ≥ 1.

The resulting distribution can be viewed with the plothist tool.

Overview¶

Usage:

$WEST_ROOT/bin/w_pdist [-h] [-r RCFILE] [--quiet | --verbose | --debug] [--version]
                       [-W WEST_H5FILE] [--first-iter N_ITER] [--last-iter N_ITER]
                       [-b BINEXPR] [-o OUTPUT]
                       [--construct-dataset CONSTRUCT_DATASET | --dsspecs DSSPEC [DSSPEC ...]]
                       [--serial | --parallel | --work-manager WORK_MANAGER]
                       [--n-workers N_WORKERS] [--zmq-mode MODE]
                       [--zmq-info INFO_FILE] [--zmq-task-endpoint TASK_ENDPOINT]
                       [--zmq-result-endpoint RESULT_ENDPOINT]
                       [--zmq-announce-endpoint ANNOUNCE_ENDPOINT]
                       [--zmq-listen-endpoint ANNOUNCE_ENDPOINT]
                       [--zmq-heartbeat-interval INTERVAL]
                       [--zmq-task-timeout TIMEOUT] [--zmq-client-comm-mode MODE]

Note: This tool supports parallelization, which may be more efficient for especially large datasets.

Command-Line Options¶

See the general command-line tool reference for more information on the general options.

Input/output options¶

These arguments allow the user to specify where to read input simulation result data and where to output calculated progress coordinate probability distribution data.

Both input and output files are hdf5 format:

-W, --WEST_H5FILE file
  Read simulation result data from file *file*. (**Default:** The
  *hdf5* file specified in the configuration file (default config file
  is *west.h5*))

-o, --output file
  Store this tool's output in *file*. (**Default:** The *hdf5* file
  **pcpdist.h5**)

Iteration range options¶

Specify the range of iterations over which to construct the progress coordinate probability distribution.:

--first-iter n_iter
  Construct probability distribution starting with iteration *n_iter*
  (**Default:** 1)

--last-iter n_iter
  Construct probability distribution's time evolution up to (and
  including) iteration *n_iter* (**Default:** Last completed
  iteration)

Probability distribution binning options¶

Specify the number of bins to use when constructing the progress coordinate probability distribution. If using a multidimensional progress coordinate, different binning schemes can be used for the probability distribution for each progress coordinate.:

-b binexpr
  *binexpr* specifies the number and formatting of the bins. Its
  format can be as follows:

      1. an integer, in which case all distributions have that many
      equal sized bins
      2. a python-style list of integers, of length corresponding to
      the number of dimensions of the progress coordinate, in which
      case each progress coordinate's probability distribution has the
      corresponding number of bins
      3. a python-style list of lists of scalars, where the list at
      each index corresponds to each dimension of the progress
      coordinate and specifies specific bin boundaries for that
      progress coordinate's probability distribution.

  (**Default:** 100 bins for all progress coordinates)

Examples¶

Assuming simulation results are stored in west.h5 (which is specified in the configuration file named west.cfg), for a simulation with a 1-dimensional progress coordinate:

Calculate a probability distribution histogram using all default options (output file: pdist.h5; histogram binning: 100 equal sized bins; probability distribution over the lowest reached progress coordinate to the largest; work is parallelized over all available local cores using the ‘processes’ work manager):

$WEST_ROOT/bin/w_pdist

Same as above, except using the serial work manager (which may be more efficient for smaller datasets):

$WEST_ROOT/bin/w_pdist --serial