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Unexpected behavior | TI condition overwritten when submitting several different TI paths in the same working directory
Current behavior:
- json files controlling MD inputs is requested to have default names, and only one working json is permitted for each step of the workflow
- dpti would automatically mkdir the sub-directory as
condition-of-the-TI-staritng-pointunder the current work directory, according to the condition inFreeEnergy.json, when user triggering the workflow (stepall_start_check); All input output files required by this TI_path would be collected into this sub-directory; Distinguishable sub-directories would present if multiple TI_paths are triggered by the user in minutes (after revising all json files) under the same working directory - steps
NPT,NVTandHTIall read their conditions from the corresponding json files when the user triggering the workflow (stepall_start_check) - Instead,
TIcondition did not read from theti.x.jsonuntil the moment the workflow processes toTI_start, which moment could be hours latter since the user triggered the workflow, and at that momentti.x.jsonhas already been revised to fit the last TI_path. ---> As a result, MD conditions inTIfor all TI_paths are actually those for the last TI_path
Expectation from current behavior:
1), 2) and 3) suggest users that all_start_check (as written by its name) check and freeze all conditions in all json files, and would organize input/output files in an well distinguishable way;
It should be safe to revise-then-submit-other-TI_paths under the same working directory;
4) is unexpected, inconsistent with other behaviors and would lead to severe problem if users did what mentioned above.
Temporary workaround: submit only one TI_path in one working directory