diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index 74013fd5e0..d59c0570af 100644 --- 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;