use ev_init for kspace

2019-03-13 17:55:30 +01:00
parent ff2d8e55c9
commit 985fc86aa3
17 changed files with 20 additions and 49 deletions
--- a/src/KSPACE/pppm.cpp
+++ b/src/KSPACE/pppm.cpp
@ -630,9 +630,7 @@ void PPPM::compute(int eflag, int vflag)
  // set energy/virial flags
  // invoke allocate_peratom() if needed for first time

-  if (eflag || vflag) ev_setup(eflag,vflag);
-  else evflag = evflag_atom = eflag_global = vflag_global =
-         eflag_atom = vflag_atom = 0;
+  ev_init(eflag,vflag);

  if (evflag_atom && !peratom_allocate_flag) {
    allocate_peratom();