w_timings

w_timings prints timing information for a WESTPA simulation.

Overview

Usage:

w_timings [-h] [-r RCFILE] [--quiet | --verbose | --debug] [--version]
          [-W WEST_H5FILE] [--first-iter N_ITER] [--last-iter N_ITER] [-t TAU]

Tool-specific arguments:

-t TAU, --tau TAU     WE resampling interval (format: <value>_<unit>, where
                      <value> is a positive integer and <unit> is 'as', 'fs',
                      'ps', 'ns', 'us', 'ms', 's', 'm', 'h', 'D', or 'W').

Examples

The default output includes the wall-clock time and, if per-segment CPU times were recorded by the propagator, the total CPU time:

$ w_timings -W west.h5
Iterations: 100
Total segments: 7775
Wall-clock time: 2 days, 4:35:11.749094
Total CPU time: 17 days, 9:09:00.556985

To determine the maximum trajectory length and aggregate simulation time, the resampling interval (TAU) must be specified:

$ w_timings -W west.h5 -t 50_ps
Iterations: 100
Total segments: 7775
Wall-clock time: 2 days, 4:35:11.749094
Total CPU time: 17 days, 9:09:00.556985
Maximum trajectory length: 5.0 ns
Aggregate simulation time: 388.75 ns