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ccsb-scripps / AutoDock-GPU

AutoDock for GPUs and other accelerators
https://autodock.scripps.edu
GNU General Public License v2.0
403 stars 110 forks source link

Resume the job #274

Open sustech-cym opened 2 months ago

sustech-cym commented 2 months ago

Dear developer,

I'm using AD-GPU to perform dock-based screening. But hit broke off after 480,000 molecules for unknown reasons with 1,500,000 left.

Is there any way to resume the job instead of restart?

diogomart commented 2 months ago

Hello,

Unfortunately no. It's up to the user to update the input list.

atillack commented 2 months ago

That there is no error message to me potentially points towards something outside of AD-GPU going wrong like a time limit of a job submission, a filesystem limit (inode user limits are a popular issue for large screenings), etc.

I highly recommend to break things up a little bit and rather start multiple jobs of 10s of thousands of ligands in separate directories - this will help not only track down the occasional error message but also make life much easier to restart should things go awry.