Hi,
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,
Altair