From c93dec088f0cc5e1ed883032e2866c7fa87e6681 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Thu, 21 Nov 2024 05:37:29 -0500
Subject: [PATCH] fix(pt): detach coord when building nlist in DPA-2 (#4387)

<!-- This is an auto-generated comment: release notes by coderabbit.ai
-->

## Summary by CodeRabbit

- **New Features**
- Enhanced memory optimization during computations in the descriptor
class.
- Streamlined selection parameter updates for improved clarity and
maintainability.

- **Bug Fixes**
- Retained error handling for input validation in parameter
initialization.

- **Documentation**
- Updated comments and documentation strings for better clarity on
methods and parameters.

<!-- end of auto-generated comment: release notes by coderabbit.ai -->

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
---
 deepmd/pt/model/descriptor/dpa2.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/deepmd/pt/model/descriptor/dpa2.py b/deepmd/pt/model/descriptor/dpa2.py
index b6c3c5bb4b..ae59ec90f8 100644
--- a/deepmd/pt/model/descriptor/dpa2.py
+++ b/deepmd/pt/model/descriptor/dpa2.py
@@ -757,7 +757,7 @@ def forward(
         nall = extended_coord.view(nframes, -1).shape[1] // 3
         # nlists
         nlist_dict = build_multiple_neighbor_list(
-            extended_coord,
+            extended_coord.detach(),
             nlist,
             self.rcut_list,
             self.nsel_list,