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Bug when calculating Cv and internal energy on replica exchanged systems #5

toastedcrumpets opened this issue Jun 4, 2012 · 2 comments


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@toastedcrumpets toastedcrumpets commented Jun 4, 2012

The time averaging of properties seems to be broken when performing replica exchange simulations. This is not a critical bug, as the affected properties (Cv and U) are typically calculated using the energy histograms for these simulations, and these work correctly. It is probably due to a miscounting of the time passed in each simulation after a swap.

@ghost ghost assigned toastedcrumpets Jun 4, 2012
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@toastedcrumpets toastedcrumpets commented Jun 27, 2012

This appears to be due to DynamO forgetting to tell the output plugins about any accumulated free stream time from cell events. It looks like this needs to be removed from DynamO (it will simplify the code somewhat too).

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@toastedcrumpets toastedcrumpets commented Jun 28, 2012

This issue has been fixed. It was due to a free stream accumulator optimization which has since been removed. This commit marks the final change required to fix the issue.

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