Hi everyone,
After a lot of troubleshooting it seems like the dauvergne_protocol.py
only works when it is run with 5 processors. Is that right? I have
access to a cluster and was trying to lower the calculation time by
running it on more than 5 processors with no luck. I tried a variety of
combinations (up to 59 processors) but 5 was the only one that allowed
the calculation to not get stuck for days on round_1 of every model.
Best,
Jessica
On 2022-01-24 16:18, Jessica M. Gonzalez-Delgado wrote:
Hi everyone,
I was wondering if there is a way to know if the model-free-analysis
is running properly or if it is stuck? I've run dauvergne_protocol.py
on a cluster before for data of the same protein and it finished in
less than 48h. I can see that the local_tm/ and sphere/ directories
have been created, but the sphere directory only contains init/ and
round_1/ and it's been 24h. The sphere/round_1/ directory contains
directories aic/ and m0/ through m9/, so I'm guessing it's done with
round_1 but I don't know how to check. Thanks in advance!
Best,
Jessica
--
Jessica M. González-Delgado | she/her
Ph.D. Candidate
Department of Chemistry
Franzen Research Group
North Carolina State University
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