Hi, trying to figure out if something isn't working properly or if it's working as intended and I missed it. I was using the Topology Broker via Rosetta Scripts from the 2016/Week 46 build of Rosetta and when I ran my script via MPI, it would create one nstruct per core, not including the controlling core. I was able to see this in the log; different commands were marked with (0), (1), (2) etc, for presumably which core the message came from. So if my command was:
mpiexec -np 4 rosetta_scripts @flags -nstruct 10
It would output 30 structures to my silent file. However, I recently upgraded to the 2017/Week 18 version of Rosetta and have been trying to make use of the Hybridize protocol. With this version and script, rosetta now will only output 10 structures; I only see messages from core (0), and although I THINK it might be sending multiple repeat messages, in the log I only see it export each nstruct once.
However, if I run with -parser:view, run on four cores, and only request -nstruct 3, the first nstruct brings up 4 unique structures... so that extra rogue structure has me suspicious! I'm worried the script is wasting energy making a structure per core, but then only outputting one per nstruct, which gets overwritten as each core finishes.
One possibility I considered is my hybridize protocol is outputting PDB files, which are getting overwritten, whereas the topology broker output to a silent file, from which I was able to extract unique PDBs when they had the same name. I'm going to do some more testing, but wanted to get this out there to see if anyone on the forum might have any ideas.