New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

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

Closed
toastedcrumpets opened this Issue Jun 4, 2012 · 2 comments

Comments

Projects
None yet
1 participant
@toastedcrumpets
Owner

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

@toastedcrumpets

This comment has been minimized.

Show comment
Hide comment
@toastedcrumpets

toastedcrumpets Jun 27, 2012

Owner

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).

Owner

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).

@toastedcrumpets

This comment has been minimized.

Show comment
Hide comment
@toastedcrumpets

toastedcrumpets Jun 28, 2012

Owner

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.
e5c882b

Owner

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.
e5c882b

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment