I am building a Rosetta(rosetta_bin_linux_2021.16.61629_bundle) and running the simulation that my customer offerd.
One thing I really want to know and ask you guys is that the performance is okay and how to imporve more.
Here are my environments.
1. Rosetta version: rosetta_bin_linux_2021.16.61629_bundle (cannot be changed)
2. Binary: antibody_designer.mpi.linuxiccrelease
3. Input dataset: Please refer to the attached picture file, especially nstruct is 25,000.
4. Compute resource: mpirun -n 12160 $rosettaexe @common_flags.txt @experimental_flags.txt
What I am curious about is that it seems that I used about 12,160 mpi ranks to generate 25,000 pdb files. How is the amount of computation allocated?
#1: One mpi rank is put into one pdb operation, so it is used to compute two pdbs(maximum 3 pdbs).
#2: Multiple mpi ranks are put into one pdb operation. Therefore, 12,160 ranks are performed one by one
Please let me know if any suggestions or any questions about the parts I need to explain.