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INFO logging level for iteration #679

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merged 2 commits into from
Apr 6, 2023
Merged

INFO logging level for iteration #679

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1c05c97
INFO logging level for iteration
ijpulidos Apr 6, 2023
ff56333
Equilibration timing in INFO logging level
ijpulidos Apr 6, 2023
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22 changes: 10 additions & 12 deletions openmmtools/multistate/multistatesampler.py
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Original file line number Diff line number Diff line change
Expand Up @@ -679,7 +679,7 @@ def equilibrate(self, n_iterations, mcmc_moves=None):
production_mcmc_moves = self._mcmc_moves
self._mcmc_moves = mcmc_moves
for iteration in range(1, 1 + n_iterations):
logger.debug("Equilibration iteration {}/{}".format(iteration, n_iterations))
logger.info("Equilibration iteration {}/{}".format(iteration, n_iterations))
timer.start('Equilibration Iteration')

# NOTE: Unlike run(), do NOT increment iteration counter.
Expand All @@ -703,14 +703,12 @@ def equilibrate(self, n_iterations, mcmc_moves=None):
estimated_finish_time = time.time() + estimated_time_remaining
# TODO: Transmit timing information

# Show timing statistics if debug level is activated.
if logger.isEnabledFor(logging.DEBUG):
logger.debug("Iteration took {:.3f}s.".format(iteration_time))
if estimated_time_remaining != float('inf'):
logger.debug("Estimated completion (of equilibration only) in {}, at {} (consuming total wall clock time {}).".format(
str(datetime.timedelta(seconds=estimated_time_remaining)),
time.ctime(estimated_finish_time),
str(datetime.timedelta(seconds=estimated_total_time))))
logger.info("Iteration took {:.3f}s.".format(iteration_time))
if estimated_time_remaining != float('inf'):
logger.info("Estimated completion (of equilibration only) in {}, at {} (consuming total wall clock time {}).".format(
str(datetime.timedelta(seconds=estimated_time_remaining)),
time.ctime(estimated_finish_time),
str(datetime.timedelta(seconds=estimated_total_time))))
timer.report_timing()

# Restore production MCMCMoves.
Expand Down Expand Up @@ -765,9 +763,9 @@ def run(self, n_iterations=None):
# Increment iteration counter.
self._iteration += 1

logger.debug('*' * 80)
logger.debug('Iteration {}/{}'.format(self._iteration, iteration_limit))
logger.debug('*' * 80)
logger.info('*' * 80)
logger.info('Iteration {}/{}'.format(self._iteration, iteration_limit))
logger.info('*' * 80)
timer.start('Iteration')

# Update thermodynamic states
Expand Down