From 2b51a92231c3c2e339e77786821bf977aa9bc431 Mon Sep 17 00:00:00 2001 From: Steve Plimpton Date: Wed, 18 May 2022 10:13:56 -0600 Subject: [PATCH] error check for per-atom eng/virial request --- src/AMOEBA/pair_amoeba.cpp | 4 ++++ 1 file changed, 4 insertions(+) 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;