Add stat_file output

Chengqian-Zhang · Sep 30, 2024 · 9b825a8 · 9b825a8
1 parent 9e946fa
commit 9b825a8
Showing 1 changed file with 6 additions and 0 deletions.
diff --git a/deepmd/utils/out_stat.py b/deepmd/utils/out_stat.py
@@ -7,6 +7,9 @@
 )
 
 import numpy as np
+import logging
+
+log = logging.getLogger(__name__)
 
 
 def compute_stats_from_redu(
@@ -72,6 +75,9 @@ def compute_stats_from_redu(
 
     # computed_output_bias: ntypes, ndim
     computed_output_bias, _, _, _ = np.linalg.lstsq(natoms, output_redu, rcond=rcond)
+    ntypes = natoms.shape[1]
+    log.info("Computed atom biases: {}".format(list(computed_output_bias.reshape(ntypes))))
+    log.info("Sampled atom numbers: {}".format(list(natoms.sum(0).reshape(ntypes))))
     if assigned_bias is not None:
         # add back assigned atom; this might not be required
         computed_output_bias[assigned_bias_atom_mask] = assigned_bias_masked