parallelise initial relax
Closed this issue · 2 comments
amelie-stein commented
suggested number of structures for now is 20, let's look at a few distributions (of both score and RMSD) and we can update the number
andershbf commented
for this we can either consider making the relaxation as an array of task or we could consider compiling Rosetta with mpi and do as suggested here under parallel runs using mpi: https://www.rosettacommons.org/demos/latest/tutorials/Tips/Tips
Any opinions?
amelie-stein commented
Array task. MPI would require getting one node with multiple CPUs and good communication. Embarrassingly parallel is easier / fewer constraints.