8000 Timing information at INFO logging level by ijpulidos · Pull Request #673 · choderalab/openmmtools · GitHub
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Timing information at INFO logging level #673

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Merged
merged 2 commits into from
Mar 31, 2023
Merged

Timing information at INFO logging level #673

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2d55933
Timing information at INFO logging level. Users will get it by default.
ijpulidos Mar 29, 2023
d99bf73
Merge branch 'main' into 671-fix-logging-level-timing
mikemhenry Mar 31, 2023
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15 changes: 7 additions & 8 deletions openmmtools/multistate/multistatesampler.py
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Original file line number Diff line number Diff line change
Expand Up @@ -790,14 +790,13 @@ def run(self, n_iterations=None):
partial_total_time = timer.partial('Run ReplicaExchange')
self._update_timing(iteration_time, partial_total_time, run_initial_iteration, iteration_limit)

# Show timing statistics if debug level is activated.
if logger.isEnabledFor(logging.DEBUG):
logger.debug("Iteration took {:.3f}s.".format(self._timing_data["iteration_seconds"]))
if self._timing_data["estimated_time_remaining"] != float('inf'):
logger.debug("Estimated completion in {}, at {} (consuming total wall clock time {}).".format(
self._timing_data["estimated_time_remaining"],
self._timing_data["estimated_localtime_finish_date"],
self._timing_data["estimated_total_time"]))
# Log timing data as info level -- useful for users by default
logger.info("Iteration took {:.3f}s.".format(self._timing_data["iteration_seconds"]))
if self._timing_data["estimated_time_remaining"] != float('inf'):
logger.info("Estimated completion in {}, at {} (consuming total wall clock time {}).".format(
self._timing_data["estimated_time_remaining"],
self._timing_data["estimated_localtime_finish_date"],
self._timing_data["estimated_total_time"]))

# Perform sanity checks to see if we should terminate here.
self._check_nan_energy()
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