Dear Rosetta community,
I am looking for a reason why my simulations stop before -nstruct is reached. This happens when I use rosettascripts.mpi.linuxgccrelease for some flexible docking. As many decoys don’t pass the Rosetta filters, I set -ntrials to 100.
And then, with:
I get exactly 500 decoys (which I anticipate), but for:
-nstruct 30 000
the simulation stops after ~700 decoys. When I restart it, ~700 new decoys are added to the silent file but then it stops again. I attached the last lines of the log file.
What may be the problem? It there any time limit that may be exceeded, or can this be a hardware problem? I am running the simulations on 32 cpu’s and 128 GB RAM, Ubuntu 14.04.2 LTS, mpiexec (OpenRTE) 1.6.5, Rosetta_2017.45.59812.