You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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
The text was updated successfully, but these errors were encountered:
Current behavior:
condition-of-the-TI-staritng-point
under 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
,NVT
andHTI
all read their conditions from the corresponding json files when the user triggering the workflow (stepall_start_check
)TI
condition did not read from theti.x.json
until the moment the workflow processes toTI_start
, which moment could be hours latter since the user triggered the workflow, and at that momentti.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_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
The text was updated successfully, but these errors were encountered: