lmp: fix evflag initialization (#3133)

Fix #3126. See https://docs.lammps.org/Developer_updating.html#use-ev-init-to-initialize-variables-derived-from-eflag-and-vflag
deepmodeling · Jan 12, 2024 · 04f07ef · 04f07ef
1 parent ff58456
commit 04f07ef
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/source/lmp/pair_deepmd.cpp b/source/lmp/pair_deepmd.cpp
@@ -450,9 +450,9 @@ void PairDeepMD::compute(int eflag, int vflag) {
   if (numb_models == 0) {
     return;
   }
-  if (eflag || vflag) {
-    ev_setup(eflag, vflag);
-  }
+  // See
+  // https://docs.lammps.org/Developer_updating.html#use-ev-init-to-initialize-variables-derived-from-eflag-and-vflag
+  ev_init(eflag, vflag);
   if (vflag_atom) {
     error->all(FLERR,
                "6-element atomic virial is not supported. Use compute "