Q: Is it possible to resume a _dockScan screening from the point where it was terminated, rather than starting over from the beginning?

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Andrew Orry

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May 31, 2026, 4:23:56 PM (3 days ago) May 31
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Q: Is it possible to resume a _dockScan screening from the point where it was terminated, rather than starting over from the beginning?

A: Yes. You can automatically restart a job from the last docked ligand by adding the checkpoint argument to your script.

  • Command Syntax: icm64 _dockScan <proj> checkpoint=<proj> <...>

  • How it Works: This creates a <proj>_<from>.chk file for every job, which stores the last docked ligand. If the job is canceled or killed, simply run the exact same command again. It will automatically read the checkpoint file and resume from the last docked ligand + 1.

  • Log Verification: When the job successfully restarts, you will see a confirmation message at the beginning of the log file, such as: Info> setting first ligand to 12 from checkpoint mydock10_1.chk

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