error check for per-atom eng/virial request

2022-05-18 10:13:56 -06:00
parent df2ecf5bf8
commit 2b51a92231
1 changed files with 4 additions and 0 deletions
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@ -289,6 +289,10 @@ void PairAmoeba::compute(int eflag, int vflag)
 {
  ev_init(eflag,vflag);

+  if (eflag_atom || vflag_atom)
+    error->all(FLERR,"Cannot (yet) compute per-atom energy/virial "
+               "with pair_style amoeba/hippo");
+
  // zero energy/virial components

  ehal = erepulse = edisp = epolar = empole = eqxfer = 0.0;