Get energy dissipation #185
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@pmrv @prabhath-c This PR adds a log warning when significant energy dissipation is detected during temperature scaling runs. I tested it with @pmrv’s example, and the warning correctly flagged the high dissipation. Current limitations:
Even so, this should already be a useful safeguard. Once structural change detection along the path is implemented, such cases will be caught earlier. |
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This pull request enhances the reversible scaling integration process by adding the calculation and logging of the maximum energy dissipation during temperature scaling. This helps users identify potential structural changes that may affect simulation accuracy.