Bugfix output #59
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Bugfix output #59
+1,116
−103
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Previously, trajectory output for the expected energy level and the population were computed even though they were not written to files, which increases compute time because this is done at each time step. Now, the values are only computed if the user had requested this output in the configuration file. The configuration string is parsed in the constructor of the Output class, which stores booleans to determine which output was requested by the user. If booleans are true, the 0-th petsc rank opens the files, writes the data per timestep, and closes the files. Note that computing reduced output values per oscillator require an MPI allreduce over all petsc ranks. Hence, all petsc ranks need to compute the output whereas only the 0-th rank writes them to the open file.
tdrwenski
approved these changes
Jun 12, 2025
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Compute trajectory output only if requested in the config. The configuration string is parsed in the constructor of the Output class, which stores booleans to determine which output was requested by the user. If booleans are true, the 0-th petsc rank opens the files writes the data per timestep, and closes the files. Note that the computation of reduced output values per oscillator (expected Energy and population) require an MPI allreduce over petsc ranks, hence all petsc ranks need to participate in the computation, whereas only the 0-th rank writes them to the open file.
Rename *DataFiles to *TrajectoryDataFiles to make it more clear that those relate to data written at each time step.