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Resume prediction step over the same conditions #577
Description
Hi,
I am running lots of all-vs-all dimer predictions on an HPC system and, due to scheduling and time limits, some prediction jobs didn't finish in the first submission. I was wondering if i reran the prediction step over the same conditions as the first submission (same .pkl files, same flags), will run_multimer_jobs.py automatically skip already completed predictions and only run the remaining ones? Or is it recommended to clean the output dir and rerun everything with a longer wall time?
Thank you!
Otavio.
Activity
DimaMolod commentedon Feb 3, 2026
Hi @otvrv
yes, you can reran with
--allow_resume(which isTrueby default).In the logs, AP will report for each complex how many predictions were already done and how many were predicted.
If you want to start from scratch (forgot some flag, etc), put this flag to
Falseand run again.Happy to help,
Dima