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Unexpected behavior | TI condition overwritten when submitting several different TI paths in the same working directory

Open Vibsteamer opened this issue 3 years ago • 0 comments

Current behavior:

  1. json files controlling MD inputs is requested to have default names, and only one working json is permitted for each step of the workflow
  2. dpti would automatically mkdir the sub-directory as condition-of-the-TI-staritng-point under the current work directory, according to the condition in FreeEnergy.json, when user triggering the workflow (step all_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
  3. steps NPT,NVT and HTI all read their conditions from the corresponding json files when the user triggering the workflow (step all_start_check)
  4. Instead, TI condition did not read from the ti.x.json until the moment the workflow processes to TI_start, which moment could be hours latter since the user triggered the workflow, and at that moment ti.x.json has already been revised to fit the last TI_path. ---> As a result, MD conditions in TI for 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

Vibsteamer avatar Apr 28 '22 11:04 Vibsteamer