From 27aeefe3bdbef702c9925a0f880f7632755833a9 Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Thu, 11 Jan 2024 15:48:34 -0500
Subject: [PATCH] lmp: fix evflag initialization

---
 source/lmp/pair_deepmd.cpp | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp
index 533e3538fe..43a4e9b13c 100644
--- a/source/lmp/pair_deepmd.cpp
+++ b/source/lmp/pair_deepmd.cpp
@@ -450,9 +450,7 @@ void PairDeepMD::compute(int eflag, int vflag) {
   if (numb_models == 0) {
     return;
   }
-  if (eflag || vflag) {
-    ev_setup(eflag, vflag);
-  }
+  ev_init(eflag, vflag);
   if (vflag_atom) {
     error->all(FLERR,
                "6-element atomic virial is not supported. Use compute "