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-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
- steps
NPT,NVT and HTI all read their conditions from the corresponding json files when the user triggering the workflow (step all_start_check)
- 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
Current behavior:
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
NPT,NVTandHTIall read their conditions from the corresponding json files when the user triggering the workflow (stepall_start_check)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 in
TIfor all TI_paths are actually those for the last TI_pathExpectation 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