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Multiple Relax runnings

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Multiple Relax runnings

Greetings everyone,

I actually have a general question, nothing specific to a rosetta protocol. But whenever I tried running multiple calculations on a HPC that uses the same application at the same time - i.e. run 3 relax protocol for protein-protein docking, the calculations simply just stop without giving me any  ROSETTA_CRASH.log, or even going through all models. What might  be the reason? What can I do ?

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Sat, 2022-08-27 05:42

It's a bit hard to debug with the limited information you've given, but my initial recommendation would be to look at the logs for the clustering application you're using. There's a reasonable chance the clustering system is hard-killing Rosetta for some reason (e.g. too much memory usage), and hopefully the logging should tell you what the issue is. Even if it's an issue with Rosetta internals, hopefully the clustering system will give some indication about how Rosetta has terminated, and what might have happened.

The other thing to try is to do a smaller, simpler protocol (e.g. fewer output structures, fewer simultaneous runs, etc.) and see if that works. If you reduce it enough, you might be able to check on your local machine (rather than the HPC) to see if it might be something that's Rosetta-general, rather than something specific to the HPC running.

Tue, 2022-09-06 08:22