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error check for per-atom eng/virial request

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This commit is contained in:
Steve Plimpton
2022-05-18 10:13:56 -06:00
parent df2ecf5bf8
commit 2b51a92231
1 changed files with 4 additions and 0 deletions
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4
src/AMOEBA/pair_amoeba.cpp
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@ -289,6 +289,10 @@ void PairAmoeba::compute(int eflag, int vflag)
{ {
ev_init(eflag,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 // zero energy/virial components
ehal = erepulse = edisp = epolar = empole = eqxfer = 0.0; ehal = erepulse = edisp = epolar = empole = eqxfer = 0.0;