I had a long RASREC run (with distance restraints) crash due to a stack overflow error. I'm reading that it is possible to restart the run and have it pick up where it left off with respect to decoys but do not know how exactly to do that without overwriting the existing batch files. What would be the command line for a proper restart in MPI mode (I'm working with a moab scheduler script)? Thank you!
A) make a deep copy of your results so far to a new directory
B) resubmit the job to the old directory (with results already in it) and cross your fingers.
This appears to be running on JD2, which does structure-level checkpointing automatically. (In other words it knows not to make 1UBQ_0001 a second time if the result is already on disk).
If that doesn't work, I can try to contact the authors of the protocol capture (from which you are working, I assume)
Thanks for the suggestion. Some programs generate a restart script so I just wanted to make sure I wasn't missing it here, because I couldn't find one or a script that would generate one. I am working out of the Rosetta3 bundle, using the standard CS Rosetta target and run setup, with rasrec as the -method and including experimental distance restraints. I'll do as you suggested. Thanks!