[IMP-users] Paralellizing REX

Hi,

When sampling with IMP.pmi.macros.ReplicaExchange() in a cluster that uses slurm, an error comes out:

[image: image.png]

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