Removed unused timings group from NetCDF
@@ -96,9 +96,9 @@ class ParameterException(Exception):
pass
-#=============================================================================================
-# Replica-exchange simulation
-#=============================================================================================
+# ==============================================================================
+# REPLICA-EXCHANGE SIMULATION
+# ==============================================================================
class ReplicaExchange(object):
"""
@@ -1463,12 +1463,6 @@ class ReplicaExchange(object):
# Create timestamp variable.
ncvar_timestamp = ncfile.createVariable('timestamp', str, ('iteration',), zlib=False, chunksizes=(1,))
- # Create group for performance statistics.
- ncgrp_timings = ncfile.createGroup('timings')
- ncvar_iteration_time = ncgrp_timings.createVariable('iteration', 'f', ('iteration',), zlib=False, chunksizes=(1,)) # total iteration time (seconds)
- ncvar_iteration_time = ncgrp_timings.createVariable('mixing', 'f', ('iteration',), zlib=False, chunksizes=(1,)) # time for mixing
- ncvar_iteration_time = ncgrp_timings.createVariable('propagate', 'f', ('iteration','replica'), zlib=False, chunksizes=(1,self.nreplicas)) # total time to propagate each replica
-
# Store thermodynamic states.
self._store_thermodynamic_states(ncfile)
