When sampling with IMP.pmi.macros.ReplicaExchange() in a cluster that uses
slurm, an error comes out:
My question here is, can this function be parallelized with openmp (OMP)
or/and with MPI? If so, which would be the more optimized combination
between the two? Notice that in my case, I'm not running a long Replica
Exchange simulation (with a high number of frames), but instead I'm
iterating the whole process thousands of times with a few number of frames
per modeling (50-100 frames/iteration).
Finally, I'm interested in redirecting the scores output (best.scores.rex.py)
to the same output folder that is created in the rex, since I want to rank
all the final models according to the IMP score.
Thanks in advance,