def _propagate_replicas(self):
# Reset statistics for MC trial times.
self.displacement_trial_time = 0.0
self.rotation_trial_time = 0.0
self.displacement_trials_accepted = 0
self.rotation_trials_accepted = 0
# Propagate replicas.
ReplicaExchange._propagate_replicas(self)
# Print summary statistics.
# TODO: Streamline this idiom.
if self.mpicomm:
# MPI
from mpi4py import MPI
if self.mc_displacement and (self.mc_atoms is not None):
self.displacement_trials_accepted = self.mpicomm.reduce(self.displacement_trials_accepted, op=MPI.SUM)
self.displacement_trial_time = self.mpicomm.reduce(self.displacement_trial_time, op=MPI.SUM)
if self.mpicomm.rank == 0:
logger.debug("Displacement MC trial times consumed %.3f s aggregate (%d accepted)" % (self.displacement_trial_time, self.displacement_trials_accepted))
if self.mc_rotation and (self.mc_atoms is not None):
self.rotation_trials_accepted = self.mpicomm.reduce(self.rotation_trials_accepted, op=MPI.SUM)
self.rotation_trial_time = self.mpicomm.reduce(self.rotation_trial_time, op=MPI.SUM)
if self.mpicomm.rank == 0:
logger.debug("Rotation MC trial times consumed %.3f s aggregate (%d accepted)" % (self.rotation_trial_time, self.rotation_trials_accepted))
else:
# SERIAL
if self.mc_displacement and (self.mc_atoms is not None):
logger.debug("Displacement MC trial times consumed %.3f s aggregate (%d accepted)" % (self.displacement_trial_time, self.displacement_trials_accepted))
if self.mc_rotation and (self.mc_atoms is not None):
logger.debug("Rotation MC trial times consumed %.3f s aggregate (%d accepted)" % (self.rotation_trial_time, self.rotation_trials_accepted))
return
