From bfe89ab121fe6f50527ecd71337593b0dc57b30d Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Wed, 15 Nov 2023 17:16:28 -0500
Subject: [PATCH] set default nproc to the number of logical CPUs the current
 process can use

---
 mddatasetbuilder/datasetbuilder.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/mddatasetbuilder/datasetbuilder.py b/mddatasetbuilder/datasetbuilder.py
index 65d7c57..5b504f8 100644
--- a/mddatasetbuilder/datasetbuilder.py
+++ b/mddatasetbuilder/datasetbuilder.py
@@ -125,7 +125,7 @@ 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