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NellyMitnikalongd
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change num of conformers to increase num_of_processes
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arc/job/adapter.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -386,7 +386,7 @@ def determine_job_array_parameters(self):
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if len(self.species) > 1:
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self.iterate_by.append('species')
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if job_type == 'conf_opt':
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if self.species is not None and sum(len(species.conformers) for species in self.species) > 10:
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if self.species is not None and sum(len(species.conformers) for species in self.species) > 100:
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self.iterate_by.append('conf_opt')
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self.number_of_processes += sum([len(species.conformers) for species in self.species])
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for species in self.species:

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