search

grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU General Public License v3.0
25 stars 10 forks source link

OMP set to at least 4 #64

Open ph283804 opened 1 day ago

ph283804 commented 1 day ago

For various reasons, some of which are unclear to me, orca parallelization breaks in some of our cluster's nodes. The workaround we found when dealing with this issue in the previous versions of censo (up to 1.2) was to set omp = 1, so that each orca single point only used one core.

In the current censo version (2.1), It states that "omp has to be a minimum value of 4", which not only makes this workaround impossible but also seems somewhat pointlessly restrictive. Unless this would heavily break the code, would it be possible to lift this restriction and allow omp values of 1, 2 and 3?

EDIT: I see the omp settings were changed in 2.1.1 (and moved elsewhere). Is this restriction also changed in that version or is it still in place?

lmseidler commented 14 hours ago

In principle it would be possible to use values of less than 4 if you call censo from a python script. There, you could from censo.params import Config and set Config.OMPMIN = 1. Although this is not intended to be done, it probably won't break anything.