From 1a4a7ca4b65932e7952c0a7b0d26f7f6c815e52f Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Yifan=20Li=E6=9D=8E=E4=B8=80=E5=B8=86?=
 <yifanl0716@gmail.com>
Date: Thu, 14 Sep 2023 22:55:50 -0500
Subject: [PATCH] lmp: let fparam_do_compute not execute by default (#2819)

One should set the variable do_compute in pair_deepmd.cpp false by
default, so that fparam can be used correctly. The current version will
trigger the error
https://github.com/deepmodeling/deepmd-kit/blob/7da9aaf075e8dea1eca9a08f99f3917235b55e3b/source/lmp/pair_deepmd.cpp#L1044-L1046
unexpectedly.
---
 source/lmp/pair_deepmd.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp
index ec53a1dc99..489c31ff19 100644
--- a/source/lmp/pair_deepmd.cpp
+++ b/source/lmp/pair_deepmd.cpp
@@ -382,6 +382,7 @@ PairDeepMD::PairDeepMD(LAMMPS *lmp)
   eps_v = 0.;
   scale = NULL;
   do_ttm = false;
+  do_compute = false;
   single_model = false;
   multi_models_mod_devi = false;
   multi_models_no_mod_devi = false;