diff --git a/mddatasetbuilder/datasetbuilder.py b/mddatasetbuilder/datasetbuilder.py index 65d7c57..5b6d320 100644 --- a/mddatasetbuilder/datasetbuilder.py +++ b/mddatasetbuilder/datasetbuilder.py @@ -21,7 +21,6 @@ import tempfile import time from collections import Counter, defaultdict -from multiprocessing import cpu_count import numpy as np from ase.data import atomic_numbers @@ -125,7 +124,7 @@ def __init__( self.clusteratom = clusteratom if clusteratom else atomname self.atombondtype = [] self.stepinterval = stepinterval - self.nproc = nproc if nproc else cpu_count() + self.nproc = nproc if nproc else len(os.sched_getaffinity(0)) self.cutoff = cutoff self.n_clusters = n_clusters self.n_each = n_each