From b4354a62dd2be45f366ebd2178682ef018004e52 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Mon, 21 Aug 2023 09:28:26 +0300 Subject: [PATCH] change num of conformers to increase num_of_processes --- arc/job/adapter.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/job/adapter.py b/arc/job/adapter.py index fbef435827..ae700f9f84 100644 --- a/arc/job/adapter.py +++ b/arc/job/adapter.py @@ -386,7 +386,7 @@ def determine_job_array_parameters(self): if len(self.species) > 1: self.iterate_by.append('species') if job_type == 'conf_opt': - if self.species is not None and sum(len(species.conformers) for species in self.species) > 10: + if self.species is not None and sum(len(species.conformers) for species in self.species) > 100: self.iterate_by.append('conf_opt') self.number_of_processes += sum([len(species.conformers) for species in self.species]) for species in self.species: